SCS-C004172

maricyclohexene A

Pathway: Terpenoids Superclass: Apocarotenoids Class: Megastigmanes

Chemical Structure

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Source Information

Avicennia marina (mangrove fruit)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Lamiales Family Acanthaceae Genus Avicennia Species Avicennia marina

Beihai

DOI: 10.1515/znb-2014-0111 · Zeitschrift für Naturforschung B

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.3 Da

Threshold ≤ 500

ALogP

2.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20O2

Molecular Weight:

196.2900 Da

SMILES:

C/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C

InChIKey:

                        PHPFGBLSTXDZQH-PFDYWKIBSA-N
                        
                    

InChI:

InChI=1S/C12H20O2/c1-5-6-9-8(2)11(14)10(13)7-12(9,3)4/h5-6,10-11,13-14H,7H2,1-4H3/b6-5+/t10-,11+/m0/s1

Calculated Properties

ALogP:

2.031 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004172

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Megastigmanes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27068

Biological Activity Data

No bioactivity data available for this compound.

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