SCS-C008390

cembranoid 6

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

320.5 Da

Threshold ≤ 500

ALogP

3.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C=C(C)[C@H]1C[C@@H](O)C(=C)CC/C=C(\C)CC[C@H]2O[C@]2(C)[C@@H](O)C1

InChIKey:

                        KGNYOEFEIJAHCW-OPDARFINSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-13(2)16-11-17(21)15(4)8-6-7-14(3)9-10-19-20(5,23-19)18(22)12-16/h7,16-19,21-22H,1,4,6,8-12H2,2-3,5H3/b14-7+/t16-,17+,18-,19+,20+/m0/s1

Calculated Properties

ALogP:

3.915 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008390

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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