Talaromynoid H

ID: ALA4857078

PubChem CID: 164615817

Max Phase: Preclinical

Molecular Formula: C25H28O10

Molecular Weight: 488.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C2CC(=O)OC(C)(C)[C@]23O[C@@H]3[C@@H]2O[C@@]3(O)[C@@H](C)O[C@H]4OC(=O)[C@]5(C)C[C@H]1[C@]2(C)[C@@]31C(=O)O[C@@]415

Standard InChI:  InChI=1S/C25H28O10/c1-9-11-7-13(26)32-19(3,4)22(11)15(33-22)14-21(6)12(9)8-20(5)16(27)31-18-24(20)23(21,17(28)35-24)25(29,34-14)10(2)30-18/h10,12,14-15,18,29H,7-8H2,1-6H3/t10-,12-,14+,15-,18+,20+,21+,22+,23-,24-,25+/m1/s1

Standard InChI Key:  CTBWBFZGQVEOEG-VBLGNCFPSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4857078

   ---

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

Calculated Properties

Molecular Weight: 488.49

Molecular Weight (Monoisotopic): 488.1682

AlogP: 0.88

#Rotatable Bonds: ┄

Polar Surface Area: 130.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.41

CX Basic pKa: ┄

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: 1.95

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