ID: ALA4572632

Max Phase: Preclinical

Molecular Formula: C29H42O8

Molecular Weight: 518.65

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H42O8/c1-9-16(3)11-12-28(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)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17-,18?,21-,23?,24?,26-,27+,28?,29?/m0/s1

Standard InChI Key:  UCTQGEZEUWGOLP-QTVNPKFLSA-N

Molecule Features

Natural Product: Yes

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: 518.65

Molecular Weight (Monoisotopic): 518.2880

AlogP: 4.62

#Rotatable Bonds: 9

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: 3.47

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