cyclomontanin D

ID: ALA500480

Chembl Id: CHEMBL500480

PubChem CID: 25018460

Max Phase: Preclinical

Molecular Formula: C34H48N8O9

Molecular Weight: 712.81

Molecule Type: Protein

Names and Identifiers

Synonyms: Cyclomontanin D | cyclomontanin D|CHEBI:65708|cyclo(L-alanyl-L-asparaginyl-L-prolylglycyl-L-leucyl-L-prolyl-L-tyrosyl)|CHEMBL500480|Q27134192

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1

Standard InChI Key:  SRGSUICLJQYQAF-KTHKBMNISA-N

Alternative Forms

1. Parent:

   

   ALA500480

   CYCLOMONTANIN D

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 712.81

Molecular Weight (Monoisotopic): 712.3544

AlogP: -2.07

#Rotatable Bonds: 6

Polar Surface Area: 249.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: -2.62

CX LogD: -2.62

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: 0.99

References

1. Chuang PH, Hsieh PW, Yang YL, Hua KF, Chang FR, Shiea J, Wu SH, Wu YC..  (2008)  Cyclopeptides with anti-inflammatory activity from seeds of Annona montana.,  71  (8): [PMID:18687006] [10.1021/np8001282]

2. Dahiya R, Dahiya S..  (2021)  Natural bioeffective cyclooligopeptides from plant seeds of Annona genus.,  214  [PMID:33540356] [10.1016/j.ejmech.2021.113221]

Source

Source(1):

• Scientific Literature