SCS-C006759

scopoletin

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Simple coumarins

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

192.2 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H8O4

Molecular Weight:

192.1700 Da

SMILES:

COc1cc2ccc(=O)oc2cc1O

InChIKey:

                        RODXRVNMMDRFIK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

Calculated Properties

ALogP:

1.507 lipophilicity

TPSA:

59.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006759

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Simple coumarins

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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