SCS-C008386

sarcoberginol A

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 · approximately 10 m

DOI: 10.1021/acs.jnatprod.6c00463 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

306.5 Da

Threshold ≤ 500

ALogP

4.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C=C1CC/C=C(\C)CCCC(C)(C)/C=C/[C@@](C)(O)CC[C@H]1O

InChIKey:

                        YCEJGBSUYTTYRG-HEQOHHJHSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-16-8-6-10-17(2)18(21)11-13-20(5,22)15-14-19(3,4)12-7-9-16/h8,14-15,18,21-22H,2,6-7,9-13H2,1,3-5H3/b15-14+,16-8+/t18-,20+/m1/s1

Calculated Properties

ALogP:

4.928 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008386

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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