SCS-C006763

medioresinol

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

388.4 Da

Threshold ≤ 500

ALogP

3.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O7

Molecular Weight:

388.4160 Da

SMILES:

COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)ccc1O

InChIKey:

                        VJOBNGRIBLNUKN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3

Calculated Properties

ALogP:

3.199 lipophilicity

TPSA:

86.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006763

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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