SCS-C003657

(S)-oxalicumone C

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Penicillium oxalicum (deep-sea fungus)

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

Sanya

DOI: 10.1055/s-0033-1350805 · Planta Medica

Drug-likeness (Lipinski Ro5)

Molecular Weight

350.3 Da

Threshold ≤ 500

ALogP

1.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18O8

Molecular Weight:

350.3230 Da

SMILES:

COC(=O)CCc1oc2cc(C)cc(O)c2c(=O)c1[C@H](O)C(=O)OC

InChIKey:

                        JDTXOMFNSOSPQZ-INIZCTEOSA-N
                        
                    

InChI:

InChI=1S/C17H18O8/c1-8-6-9(18)13-11(7-8)25-10(4-5-12(19)23-2)14(15(13)20)16(21)17(22)24-3/h6-7,16,18,21H,4-5H2,1-3H3/t16-/m0/s1

Calculated Properties

ALogP:

1.119 lipophilicity

TPSA:

123.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003657

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24846

Biological Activity Data

No bioactivity data available for this compound.

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