Aspergillicin A

ID: ALA5082301

PubChem CID: 10930650

Max Phase: Preclinical

Molecular Formula: C38H56N6O9

Molecular Weight: 740.90

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[C@H](C)[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI: InChI=1S/C38H56N6O9/c1-9-22(4)31-37(50)44-19-11-13-28(44)36(49)43-18-10-12-27(43)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)33(46)40-30(21(2)3)38(51)53-23(5)32(34(47)41-31)39-24(6)45/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,47)/t22-,23+,27-,28-,29-,30-,31+,32-/m0/s1

Standard InChI Key: NCCHYDXMXHIKMK-FVOMNUFISA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Botrytis cinerea (4183 Activities)

Explore this target

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

Fusarium graminearum (1554 Activities)

Explore this target

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

Pyricularia grisea (1253 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: 740.90	Molecular Weight (Monoisotopic): 740.4109	AlogP: 1.17	#Rotatable Bonds: 7
Polar Surface Area: 183.76	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 15	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.63	CX Basic pKa: ┄	CX LogP: 1.08	CX LogD: 1.08
Aromatic Rings: 1	Heavy Atoms: 53	QED Weighted: 0.35	Np Likeness Score: 1.08

References

1. Wang X, Serrano R, González-Menéndez V, Mackenzie TA, Ramos MC, Frisvad JC, Larsen TO.. (2022) A Molecular Networking Based Discovery of Diketopiperazine Heterodimers and Aspergillicins from Aspergillus caelatus., 85 (1.0): [PMID:35045259] [10.1021/acs.jnatprod.1c00526]

Aspergillicin A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source