ID: ALA4587598

Max Phase: Preclinical

Molecular Formula: C31H54O6

Molecular Weight: 522.77

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@]32C)[C@@]1(C)CC=O

Standard InChI:  InChI=1S/C31H54O6/c1-26(2,25(34)37-9)22-13-16-30(7)23(28(22,5)18-19-32)11-10-20-21(12-15-29(20,30)6)31(8,36)17-14-24(33)27(3,4)35/h19-24,33,35-36H,10-18H2,1-9H3/t20-,21+,22+,23-,24-,28+,29-,30-,31-/m1/s1

Standard InChI Key:  QKWKPCYGAMMWDN-UZMZGYKXSA-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: 522.77

Molecular Weight (Monoisotopic): 522.3920

AlogP: 5.30

#Rotatable Bonds: 9

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.80

CX Basic pKa:

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: 2.68

References

1. Othman N, Pan L, Mejin M, Voong JC, Chai HB, Pannell CM, Kinghorn AD, Yeo TC..  (2016)  Cyclopenta[b]benzofuran and Secodammarane Derivatives from the Stems of Aglaia stellatopilosa.,  79  (4): [PMID:26974604] [10.1021/acs.jnatprod.5b00810]

Source

Source(1):

• Scientific Literature