SCS-C004820

2-hydroxynephthenol

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Litophyton chabrolii (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Litophyton Species Litophyton chabrolii

South China Sea

DOI: 10.1002/bscb.19750840711 · Bulletin des Sociétés Chimiques Belges / Bull. Soc. Chim. Belg

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

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

InChIKey:

                        BTNVLHKMJCRURY-YFTCODKISA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-15-8-6-10-16(2)12-13-18(20(4,5)22)19(21)14-17(3)11-7-9-15/h9-10,14,18-19,21-22H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+/t18-,19-/m0/s1

Calculated Properties

ALogP:

4.928 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004820

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12180

Biological Activity Data

No bioactivity data available for this compound.

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