SCS-C006676

sarcoehrenolide O

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton ehrenbergi (soft coral)

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

South China Sea · -20 m · 20°54′–21°10′ N, 109°00′–109°15′ E

DOI: 10.3390/md23040170 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.5 Da

Threshold ≤ 500

ALogP

4.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O4

Molecular Weight:

346.4670 Da

SMILES:

COC(=O)/C1=C\CC/C(C)=C/C=C(/C(C)C)CC(=O)[C@]2(C)O[C@H]2CC1

InChIKey:

                        JNBVQCHGHGOBKQ-IWBAPVIASA-N
                        
                    

InChI:

InChI=1S/C21H30O4/c1-14(2)17-10-9-15(3)7-6-8-16(20(23)24-5)11-12-19-21(4,25-19)18(22)13-17/h8-10,14,19H,6-7,11-13H2,1-5H3/b15-9+,16-8-,17-10+/t19-,21-/m0/s1

Calculated Properties

ALogP:

4.305 lipophilicity

TPSA:

55.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006676

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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