SCS-C000458

eupenigriseofulvin

Pathway: Polyketides

Chemical Structure

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Source Information

Eupenicillium sp. SCSIO 41208 (Eupenicillium)

Original source name: Eupenicillium sp. SCSIO41208

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea

DOI: 10.1080/14786419.2019.1596093 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.3 Da

Threshold ≤ 500

ALogP

1.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O5

Molecular Weight:

290.3100 Da

SMILES:

COc1cc(OC)c2c(c1)O[C@@]1(C2=O)[C@H](C)CC=C[C@@H]1O

InChIKey:

                        MSKNUALGKQIZRU-YYFNMXAFSA-N
                        
                    

InChI:

InChI=1S/C16H18O5/c1-9-5-4-6-13(17)16(9)15(18)14-11(20-3)7-10(19-2)8-12(14)21-16/h4,6-9,13,17H,5H2,1-3H3/t9-,13+,16+/m1/s1

Calculated Properties

ALogP:

1.975 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000458

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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