Talaromynoid C

ID: ALA4869647

PubChem CID: 164624657

Max Phase: Preclinical

Molecular Formula: C27H36O11

Molecular Weight: 536.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CC1=C(C)[C@@H]2C[C@@]3(C)C(=O)O[C@H]4O[C@@H](C)[C@@]5(O)O[C@@H]([C@@H]6O[C@]16C(C)(C)O)[C@]2(C)[C@@]5(C(=O)OC)[C@H]43

Standard InChI:  InChI=1S/C27H36O11/c1-11-13(9-15(28)33-7)26(22(3,4)31)18(37-26)17-24(6)14(11)10-23(5)16-19(36-20(23)29)35-12(2)27(32,38-17)25(16,24)21(30)34-8/h12,14,16-19,31-32H,9-10H2,1-8H3/t12-,14-,16+,17-,18-,19+,23+,24+,25-,26+,27+/m0/s1

Standard InChI Key:  VUELAWUVTDMZCU-FFABZFNESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4869647

   ---

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: 536.57

Molecular Weight (Monoisotopic): 536.2258

AlogP: 0.99

#Rotatable Bonds: 4

Polar Surface Area: 150.35

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.49

CX Basic pKa: ┄

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: 1.70

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