ID: ALA3287579

Max Phase: Preclinical

Molecular Formula: C30H56O7

Molecular Weight: 528.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1

Standard InChI:  InChI=1S/C30H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(31)19-25(32)20-26(33)21-27(34)22-28(35)23-29-17-15-18-30(36)37-29/h15,18,24-29,31-35H,2-14,16-17,19-23H2,1H3/t24-,25+,26+,27+,28+,29+/m1/s1

Standard InChI Key:  GHNAMLOEGLSFMB-JTXVVRDHSA-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: 528.77

Molecular Weight (Monoisotopic): 528.4026

AlogP: 5.09

#Rotatable Bonds: 24

Polar Surface Area: 127.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: 1.42

References

1. Cuccarese MF, Wang Y, Beuning PJ, O'Doherty GA..  (2014)  Cryptocaryol Structure-Activity Relationship Study of Cancer Cell Cytotoxicity and Ability to Stabilize PDCD4.,  5  (5): [PMID:24900873] [10.1021/ml4005039]

Source

Source(1):

• Scientific Literature