ID: ALA4513757

Max Phase: Preclinical

Molecular Formula: C29H40O8

Molecular Weight: 516.63

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=C)CCC1(C)C(C)CC(=O)C23C(=C[C@H](OC(=O)CC(C)C)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O

Standard InChI:  InChI=1S/C29H40O8/c1-9-17(4)10-11-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)12-16(2)3/h9,14,16,18,21,23,26-27H,1,4,10-13,15H2,2-3,5-8H3/t18?,21-,23?,26-,27+,28?,29?/m0/s1

Standard InChI Key:  BUAVTODTPBURGQ-IMXATERVSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 516.63

Molecular Weight (Monoisotopic): 516.2723

AlogP: 4.82

#Rotatable Bonds: 9

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.19

Np Likeness Score: 2.85

References

1. Cai S, Risinger AL, Petersen CL, Grkovic T, O'Keefe BR, Mooberry SL, Cichewicz RH..  (2019)  Anacolosins A-F and Corymbulosins X and Y, Clerodane Diterpenes from Anacolosa clarkii Exhibiting Cytotoxicity toward Pediatric Cancer Cell Lines.,  82  (4): [PMID:30830773] [10.1021/acs.jnatprod.8b01015]

Source

Source(1):

• Scientific Literature