ID: ALA500276

Max Phase: Preclinical

Molecular Formula: C35H62O8

Molecular Weight: 610.87

Molecule Type: Small molecule

Representations

Synonyms (1): Montacin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCCCCCC[C@H](O)CC(=O)CC[C@@H](O)CC2=C[C@H](C)OC2=O)O1

Standard InChI:  InChI=1S/C35H62O8/c1-3-4-5-10-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-9-7-6-8-11-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-29,31-34,36-37,39-40H,3-22,24-25H2,1-2H3/t26-,28-,29+,31-,32-,33-,34-/m0/s1

Standard InChI Key:  LLIPLAYBUOQFER-RMJQFDBYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 610.87

Molecular Weight (Monoisotopic): 610.4445

AlogP: 6.24

#Rotatable Bonds: 26

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa:

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: 2.04

References

1. Liaw CC, Chang FR, Wu YC, Wang HK, Nakanishi Y, Bastow KF, Lee KH..  (2004)  Montacin and cis-montacin, two new cytotoxic monotetrahydrofuran annonaceous acetogenins from Annona montana.,  67  (11): [PMID:15568766] [10.1021/np030216p]

Source

Source(1):

• Scientific Literature