SCS-C005929

sarcophytol B

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

DOI: 10.1177/1934578x1300801204 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.70

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

InChIKey:

                        LBNWKNLAXODPTN-WMDYEEBDSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-14(2)18-13-12-16(4)9-6-8-15(3)10-7-11-17(5)19(21)20(18)22/h8,11-14,19-22H,6-7,9-10H2,1-5H3/b15-8+,16-12+,17-11+,18-13-/t19-,20-/m1/s1

Calculated Properties

ALogP:

4.704 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-C005929

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	Bacillus cereus	3.13 μM	10.1177/1934578x1300801204 Natural Product Communications
Antibacterial	MIC	Staphylococcus albus	1.56 μM	10.1177/1934578x1300801204 Natural Product Communications
Antibacterial	MIC	Vibrio parahaemolyticus	0.5 μM	10.1177/1934578x1300801204 Natural Product Communications

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