SCS-C007708

numerosol C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton trocheliophorum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton trocheliophorum

South China Sea · -20 m

DOI: 10.1002/cbdv.202503422 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C/C1=C\C=C(\C(C)(C)O)CC/C(C)=C/C(O)C/C(C)=C/CC1

InChIKey:

                        KKOODQDSJQNDOY-HVJHKOGZSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h8-9,11,14,19,21-22H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-14+,18-11+

Calculated Properties

ALogP:

4.848 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007708

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

Biological Activity Data

No bioactivity data available for this compound.

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