SCS-C005446

epiaplysinol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Laurane sesquiterpenoids

Chemical Structure

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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

311.2 Da

Threshold ≤ 500

ALogP

3.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19BrO2

Molecular Weight:

311.2190 Da

SMILES:

Cc1cc2c(cc1Br)[C@]1(C)CC[C@@H](C)[C@]1(CO)O2

InChIKey:

                        QKBMCQNYERBGHD-ONERCXAPSA-N
                        
                    

InChI:

InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)5-4-10(2)15(14,8-17)18-13/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1

Calculated Properties

ALogP:

3.569 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-C005446

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: CMNPD16767

Biological Activity Data

No bioactivity data available for this compound.

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