SCS-C000379

sclerketide A

Pathway: Polyketides

Chemical Structure

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Source Information

Penicillium sclerotiorum CHNSCLM-0013 (NA)

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

South China Sea

DOI: 10.1016/j.bioorg.2019.102973 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

354.4 Da

Threshold ≤ 500

ALogP

4.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H22O5

Molecular Weight:

354.4000 Da

SMILES:

CC[C@H](C)/C=C(C)/C=C/C(=O)c1cc2c(cc1O)C(=O)C(=O)C(C)=C2O

InChIKey:

                        ZHOPWFQHOCCUHF-QBHSOJFESA-N
                        
                    

InChI:

InChI=1S/C21H22O5/c1-5-11(2)8-12(3)6-7-17(22)16-9-14-15(10-18(16)23)21(26)20(25)13(4)19(14)24/h6-11,23-24H,5H2,1-4H3/b7-6+,12-8+/t11-/m0/s1

Calculated Properties

ALogP:

4.178 lipophilicity

TPSA:

91.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000379

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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