SCS-C007565

sarcophynoid A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton sp. (soft coral)

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

South China Sea · 10 m

DOI: 10.1002/cbdv.202200966 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.5 Da

Threshold ≤ 500

ALogP

6.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H34O

Molecular Weight:

302.5020 Da

SMILES:

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

InChIKey:

                        QXGVOMSWYZZCPU-HPSDZDSQSA-N
                        
                    

InChI:

InChI=1S/C21H34O/c1-17-9-7-11-18(2)13-15-20(21(4,5)22-6)16-14-19(3)12-8-10-17/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b17-9-,18-13+,19-12+,20-15+

Calculated Properties

ALogP:

6.531 lipophilicity

TPSA:

9.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007565

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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