SCS-C001971

phenol A

Chemical Structure

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Source Information

Hortaea werneckii SCSIO 41233 (Hortaea)

Original source name: Hortaea werneckii SCSIO41233

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Teratosphaeriaceae Genus Hortaea Species Hortaea werneckii

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.2 Da

Threshold ≤ 500

ALogP

1.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O3

Molecular Weight:

196.2400 Da

SMILES:

Cc1c(O)cc(O)cc1C(C)C(C)O

InChIKey:

                        ZYUVGYBAPZYKSA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H16O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,8,12-14H,1-3H3

Calculated Properties

ALogP:

1.891 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001971

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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