SCS-C004545

coniochaetone I

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

South China Sea

DOI: 10.1246/cl.140138 · Chem. Lett

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.2 Da

Threshold ≤ 500

ALogP

0.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12O5

Molecular Weight:

248.2340 Da

SMILES:

O=c1c2c(oc3cc(CO)cc(O)c13)CCC2O

InChIKey:

                        ITSPBIVHYZLCOP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H12O5/c14-5-6-3-8(16)12-10(4-6)18-9-2-1-7(15)11(9)13(12)17/h3-4,7,14-16H,1-2,5H2

Calculated Properties

ALogP:

0.971 lipophilicity

TPSA:

90.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004545

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: CMNPD24761

Biological Activity Data

No bioactivity data available for this compound.

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