SCS-C000885

8-O-methylepiaustdiol

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Talaromyces sp. SCSIO 41050 (soft coral-derived fungus)

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

Gaoqiao Mangrove · 21.573° N, 109.767° E

DOI: 10.3390/md21060327 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.2 Da

Threshold ≤ 500

ALogP

0.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O5

Molecular Weight:

250.2500 Da

SMILES:

CO[C@H]1C2=COC(C)=CC2=C(C=O)C(=O)[C@@]1(C)O

InChIKey:

                        CWVBDWQKTDGMNY-QWHCGFSZSA-N
                        
                    

InChI:

InChI=1S/C13H14O5/c1-7-4-8-9(5-14)11(15)13(2,16)12(17-3)10(8)6-18-7/h4-6,12,16H,1-3H3/t12-,13+/m0/s1

Calculated Properties

ALogP:

0.648 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000885

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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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