ID: ALA5181794

Max Phase: Preclinical

Molecular Formula: C27H36O8

Molecular Weight: 488.58

Representations

Canonical SMILES:  COC(=O)[C@]12[C@](C)(C(=O)[C@@]1(C)O)C(C)=C[C@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O

Standard InChI:  InChI=1S/C27H36O8/c1-13-11-16-23(5,27(21(31)33-8)24(13,6)19(29)25(27,7)32)12-15-18-22(3,4)17(34-14(2)28)9-10-26(16,18)20(30)35-15/h11,15-18,32H,9-10,12H2,1-8H3/t15-,16+,17-,18+,23-,24-,25+,26+,27-/m0/s1

Standard InChI Key:  MCLHWXMMWGXNNX-HJTPSZCXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 488.58

Molecular Weight (Monoisotopic): 488.2410

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 116.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 2.33

References

1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR..  (2021)  Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats.,  210  [PMID:33160760] [10.1016/j.ejmech.2020.112957]

Source

Source(1):

• Scientific Literature