SCS-C005447

laurentristich-4-ol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cyclolaurane 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: 10.1021/np050096g · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

230.3 Da

Threshold ≤ 500

ALogP

3.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O2

Molecular Weight:

230.3070 Da

SMILES:

Cc1cc2c(cc1O)C[C@]1(CC[C@@H]3C[C@@]31C)O2

InChIKey:

                        BHDVYQMSXFNVLY-UGFHNGPFSA-N
                        
                    

InChI:

InChI=1S/C15H18O2/c1-9-5-13-10(6-12(9)16)7-15(17-13)4-3-11-8-14(11,15)2/h5-6,11,16H,3-4,7-8H2,1-2H3/t11-,14+,15+/m1/s1

Calculated Properties

ALogP:

3.194 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005447

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cyclolaurane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14902

Biological Activity Data

No bioactivity data available for this compound.

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