SCS-C007650

catechol

Pathway: Shikimates and Phenylpropanoids

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

South China Sea

DOI: 10.1002/cbdv.202401544 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

110.1 Da

Threshold ≤ 500

ALogP

1.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C6H6O2

Molecular Weight:

110.1120 Da

SMILES:

Oc1ccccc1O

InChIKey:

                        YCIMNLLNPGFGHC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

Calculated Properties

ALogP:

1.098 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007650

NPClassifier Pathway:

Shikimates and Phenylpropanoids

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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