ID: ALA4849093

Max Phase: Preclinical

Molecular Formula: C25H30O8

Molecular Weight: 458.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C2CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@H]1C[C@@](C)(C(=O)O)[C@]13COC(=O)[C@@]12C(=O)[C@H](C)O3

Standard InChI:  InChI=1S/C25H30O8/c1-12-14-9-17(26)33-21(3,4)15(14)7-8-22(5)16(12)10-23(6,19(28)29)24-11-31-20(30)25(22,24)18(27)13(2)32-24/h7,13,16H,8-11H2,1-6H3,(H,28,29)/t13-,16-,22-,23-,24+,25+/m0/s1

Standard InChI Key:  BSWBZDBSSOBIMI-VZYSLATCSA-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: 458.51

Molecular Weight (Monoisotopic): 458.1941

AlogP: 2.75

#Rotatable Bonds: 1

Polar Surface Area: 116.20

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 2.44

CX LogD: -0.67

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: 2.08

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