SCS-C006134

phenol A acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

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Source Information

Peniophora sp. SCSIO 41203 (NA)

Original source name: Peniophora sp. | Peniophora sp. SCSIO41203

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Russulales Family Peniophoraceae Genus Peniophora Species Peniophora sp.

South China Sea

DOI: 10.3390/md22050218 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

1.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O5

Molecular Weight:

240.2550 Da

SMILES:

Cc1c([C@H](C)[C@@H](C)O)cc(O)c(C(=O)O)c1O

InChIKey:

                        UHEOCPAMGZSLMB-IYSWYEEDSA-N
                        
                    

InChI:

InChI=1S/C12H16O5/c1-5(7(3)13)8-4-9(14)10(12(16)17)11(15)6(8)2/h4-5,7,13-15H,1-3H3,(H,16,17)/t5-,7-/m1/s1

Calculated Properties

ALogP:

1.589 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006134

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

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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