ID: ALA4856726

Max Phase: Preclinical

Molecular Formula: C26H32O10

Molecular Weight: 504.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]12[C@@H]3[C@@H](O)O[C@@H](C)[C@@]14OC(=O)[C@]3(C)C[C@H]1C(C)=C3CC(=O)OC(C)(C)[C@@]35O[C@H]5[C@H](O4)[C@@]12C

Standard InChI:  InChI=1S/C26H32O10/c1-10-12-8-14(27)33-21(3,4)25(12)17(34-25)16-23(6)13(10)9-22(5)15-18(28)32-11(2)26(35-16,36-19(22)29)24(15,23)20(30)31-7/h11,13,15-18,28H,8-9H2,1-7H3/t11-,13-,15+,16-,17-,18-,22+,23+,24-,25+,26+/m0/s1

Standard InChI Key:  GZYBWPICWOFNSA-IFJGHQLMSA-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: 504.53

Molecular Weight (Monoisotopic): 504.1995

AlogP: 1.38

#Rotatable Bonds: 1

Polar Surface Area: 130.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: 2.17

References

1. Huang ZH, Liang X, Li CJ, Gu Q, Ma X, Qi SH..  (2021)  Talaromynoids A-I, Highly Oxygenated Meroterpenoids from the Marine-Derived Fungus Talaromyces purpureogenus SCSIO 41517 and Their Lipid Accumulation Inhibitory Activities.,  84  (10.0): [PMID:34596414] [10.1021/acs.jnatprod.1c00681]

Source

Source(1):

• Scientific Literature