SCS-C006677

sarcoehrenolide P

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

332.5 Da

Threshold ≤ 500

ALogP

4.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H32O3

Molecular Weight:

332.4840 Da

SMILES:

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

InChIKey:

                        MRZACRCMFOPUGK-WEDDBQOPSA-N
                        
                    

InChI:

InChI=1S/C21H32O3/c1-15(2)19-13-12-16(3)8-6-10-18(21(23)24-5)11-7-9-17(4)20(22)14-19/h9-10,12-13,15,20,22H,6-8,11,14H2,1-5H3/b16-12+,17-9+,18-10-,19-13+/t20-/m1/s1

Calculated Properties

ALogP:

4.886 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006677

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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