SCS-C005439

debromoepiaplysinol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Laurane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Laurencia tristicha (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia tristicha

Guangdong coast

DOI: 10.1080/10286020601103338 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.3 Da

Threshold ≤ 500

ALogP

2.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O2

Molecular Weight:

232.3230 Da

SMILES:

Cc1ccc2c(c1)O[C@@]1(CO)[C@H](C)CC[C@@]21C

InChIKey:

                        YPYIICNUEFDNGL-UGFHNGPFSA-N
                        
                    

InChI:

InChI=1S/C15H20O2/c1-10-4-5-12-13(8-10)17-15(9-16)11(2)6-7-14(12,15)3/h4-5,8,11,16H,6-7,9H2,1-3H3/t11-,14+,15+/m1/s1

Calculated Properties

ALogP:

2.806 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005439

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Laurane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16768

Biological Activity Data

No bioactivity data available for this compound.

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