SCS-C006761

morindolide

Pathway: Terpenoids Superclass: Monoterpenoids Class: Iridoids monoterpenoids

Chemical Structure

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Download: SDF SMILES

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

168.2 Da

Threshold ≤ 500

ALogP

0.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H12O3

Molecular Weight:

168.1920 Da

SMILES:

O=C1OCC[C@H]2CC=C(CO)[C@@H]12

InChIKey:

                        MMHXUZUVNFJVET-SVRRBLITSA-N
                        
                    

InChI:

InChI=1S/C9H12O3/c10-5-7-2-1-6-3-4-12-9(11)8(6)7/h2,6,8,10H,1,3-5H2/t6-,8+/m1/s1

Calculated Properties

ALogP:

0.488 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006761

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Monoterpenoids

NPClassifier Class:

Iridoids monoterpenoids

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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