SCS-C000472

talaromycin A

Pathway: Polyketides Superclass: Aromatic polyketides Class: Usnic acid and derivatives

Chemical Structure

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Source Information

Talaromyces sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species NA

South China Sea

DOI: 10.1002/cbdv.201400267 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

230.3 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H22O4

Molecular Weight:

230.3000 Da

SMILES:

CC[C@@H]1CC[C@@]2(C[C@H](O)[C@H](CO)CO2)OC1

InChIKey:

                        VDWRKBZMQNPUOB-WISYIIOYSA-N
                        
                    

InChI:

InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+,12-/m1/s1

Calculated Properties

ALogP:

0.909 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000472

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Usnic acid and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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