SCS-C002645

isobenzofuranone

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Dongzhaigang

DOI: 10.1080/14786419.2013.805338 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.2 Da

Threshold ≤ 500

ALogP

1.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O4

Molecular Weight:

222.2400 Da

SMILES:

COCc1cc(C)c(OC)c2c1COC2=O

InChIKey:

                        BQWKFERJTQPNJF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H14O4/c1-7-4-8(5-14-2)9-6-16-12(13)10(9)11(7)15-3/h4H,5-6H2,1-3H3

Calculated Properties

ALogP:

1.820 lipophilicity

TPSA:

44.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002645

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23594

Biological Activity Data

No bioactivity data available for this compound.

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