SCS-C006762

pinoresinol

Pathway: Shikimates and Phenylpropanoids Superclass: Lignans Class: Furofuranoid lignans

Chemical Structure

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Source Information

Catunaregam spinosa (NA)

Original source name: Catunaregam spinosa Tirveng

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Gentianales Family Rubiaceae Genus Catunaregam Species Catunaregam spinosa

South China Sea

DOI: 10.1691/ph.2008.8505

Drug-likeness (Lipinski Ro5)

Molecular Weight

358.4 Da

Threshold ≤ 500

ALogP

3.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H22O6

Molecular Weight:

358.3900 Da

SMILES:

COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O

InChIKey:

                        HGXBRUKMWQGOIE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3

Calculated Properties

ALogP:

3.190 lipophilicity

TPSA:

77.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006762

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Lignans

NPClassifier Class:

Furofuranoid lignans

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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