Talaromynoid A

ID: ALA4869220

PubChem CID: 164618911

Max Phase: Preclinical

Molecular Formula: C26H32O9

Molecular Weight: 488.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]12C3=C(C)O[C@@H]4OC(=O)[C@](C)(C[C@H]5C(C)=C6CC(=O)O[C@@]6(C(C)(C)O)[C@@H](C[C@@]51C)O3)[C@@H]42

Standard InChI:  InChI=1S/C26H32O9/c1-11-13-8-16(27)35-26(13,22(3,4)30)15-10-24(6)14(11)9-23(5)17-19(34-20(23)28)32-12(2)18(33-15)25(17,24)21(29)31-7/h14-15,17,19,30H,8-10H2,1-7H3/t14-,15+,17+,19+,23+,24-,25-,26+/m0/s1

Standard InChI Key:  QDMJQUTVBQTIOM-DWPSKNSASA-N

Molfile:  

     RDKit          2D

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  7  2  1  6
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 27 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869220

   ---

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: 488.53

Molecular Weight (Monoisotopic): 488.2046

AlogP: 2.51

#Rotatable Bonds: 2

Polar Surface Area: 117.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.93

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 1.97

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