ID: ALA3287578

Max Phase: Preclinical

Molecular Formula: C32H58O8

Molecular Weight: 570.81

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30(39-25(2)33)23-28(36)21-26(34)20-27(35)22-29(37)24-31-18-16-19-32(38)40-31/h16,19,26-31,34-37H,3-15,17-18,20-24H2,1-2H3/t26-,27+,28-,29+,30-,31+/m0/s1

Standard InChI Key:  JUDSGWKIMNPKNH-XSFYONRBSA-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: 570.81

Molecular Weight (Monoisotopic): 570.4132

AlogP: 5.67

#Rotatable Bonds: 25

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:

CX Basic pKa:

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: 1.70

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