Talaromynoid D

ID: ALA4858218

PubChem CID: 164611966

Max Phase: Preclinical

Molecular Formula: C26H32O10

Molecular Weight: 504.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]12[C@@H]3[C@H]4OC(=O)[C@]3(C)C[C@H]3C(C)=C5CC(=O)OC(C)(C)[C@@]56O[C@H]6[C@H](O[C@]1(O)[C@H](C)O4)[C@@]32C

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

Standard InChI Key:  RIZXBFFIMWRXCS-GVQKHKESSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4858218

   ---

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: 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: 10.49

CX Basic pKa: ┄

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: ┄

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