SCS-C004637

(8β)-sclerotiorumin B

Pathway: Polyketides Superclass: Cyclic polyketides Class: Simple cyclic polyketides

Chemical Structure

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Source Information

Penicillium citrinum (NA)

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

South China Sea

DOI: 10.1002/cbdv.201600327 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

2.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O5

Molecular Weight:

280.3200 Da

SMILES:

COC1=CC(=O)O[C@]1(C)[C@@H](C)C[C@]1(C)OC=C(C)C1=O

InChIKey:

                        QXAUZMZXKNZQNY-NZVBXONLSA-N
                        
                    

InChI:

InChI=1S/C15H20O5/c1-9-8-19-14(3,13(9)17)7-10(2)15(4)11(18-5)6-12(16)20-15/h6,8,10H,7H2,1-5H3/t10-,14-,15+/m0/s1

Calculated Properties

ALogP:

2.120 lipophilicity

TPSA:

61.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004637

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Simple cyclic polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28728

Biological Activity Data

No bioactivity data available for this compound.

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