Acremonpeptide D

ID: ALA4568337

PubChem CID: 145721241

Max Phase: Preclinical

Molecular Formula: C47H66N10O12

Molecular Weight: 963.10

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O

Standard InChI: InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)/t36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key: KWVCHBVONBHSCM-SKGSPYGFSA-N

Molfile:

 
     RDKit          2D

 69 72  0  0  0  0  0  0  0  0999 V2000
   22.1734  -18.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8853  -18.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5971  -18.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089  -18.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089  -19.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166  -19.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166  -20.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089  -20.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089  -21.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5971  -22.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8853  -21.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1734  -22.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -21.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -20.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498  -20.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498  -19.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -19.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -18.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8853  -19.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5971  -19.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1734  -19.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5971  -20.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8853  -20.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1734  -20.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498  -18.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5971  -17.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7285  -19.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166  -22.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1734  -23.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379  -20.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498  -17.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379  -16.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -16.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3261  -20.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3312  -19.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6244  -19.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9115  -19.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9142  -20.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6257  -20.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -23.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -24.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498  -24.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498  -25.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379  -24.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379  -25.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4616  -25.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166  -23.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7285  -23.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7285  -24.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4403  -24.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166  -24.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4403  -25.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1521  -24.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4403  -19.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1521  -19.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8640  -19.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8640  -20.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5758  -19.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2877  -19.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5758  -18.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3048  -16.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876  -15.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3884  -16.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5963  -16.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0482  -17.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2967  -17.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0929  -18.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6402  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3887  -16.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2 19  2  0
  5 20  2  0
 17 21  2  0
  8 22  2  0
 11 23  2  0
 14 24  2  0
 18 25  1  6
  3 26  1  6
  6 27  1  6
  9 28  1  6
 12 29  1  6
 15 30  1  6
 25 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 29 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 43 45  2  0
 43 46  1  0
 28 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 50 52  2  0
 50 53  1  0
 27 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  2  0
 26 61  1  0
 61 65  1  0
 64 62  1  0
 62 63  1  0
 63 61  2  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 64  1  0
M  END

Associated Targets(non-human)

Klebsiella pneumoniae (43867 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Acinetobacter baumannii (41033 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Enterococcus faecalis (29875 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus thuringiensis (718 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Human alphaherpesvirus 1 (11089 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 963.10	Molecular Weight (Monoisotopic): 962.4862	AlogP: 0.98	#Rotatable Bonds: 18
Polar Surface Area: 312.01	Molecular Species: NEUTRAL	HBA: 12	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.93	CX Basic pKa: ┄	CX LogP: -0.84	CX LogD: -0.96
Aromatic Rings: 3	Heavy Atoms: 69	QED Weighted: 0.06	Np Likeness Score: 0.41

References

1. Luo M, Zang R, Wang X, Chen Z, Song X, Ju J, Huang H.. (2019) Natural Hydroxamate-Containing Siderophore Acremonpeptides A-D and an Aluminum Complex of Acremonpeptide D from the Marine-Derived Acremonium persicinum SCSIO 115., 82 (9): [PMID:31503476] [10.1021/acs.jnatprod.9b00545]

Acremonpeptide D

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source