ID: ALA4525949

Max Phase: Preclinical

Molecular Formula: C28H38O8

Molecular Weight: 502.60

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H38O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9,13,15,17,20,22,25-26H,1,4,10-12,14H2,2-3,5-8H3/t17?,20-,22?,25-,26+,27?,28?/m0/s1

Standard InChI Key:  IYFGATPPEMZGPO-KWCFWXNCSA-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: 502.60

Molecular Weight (Monoisotopic): 502.2567

AlogP: 4.43

#Rotatable Bonds: 8

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: 4.68

CX LogD: 4.68

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: 2.91

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