SCS-C008392

cembranoid 9

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

358.5 Da

Threshold ≤ 500

ALogP

4.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O4

Molecular Weight:

358.4780 Da

SMILES:

C=C(C)/C1=C/C=C(/C)CC[C@H](OC(C)=O)[C@]2(C)CCC=C(CC1)C(=O)O2

InChIKey:

                        XPKWOHKRKQVWIJ-NCJHADJFSA-N
                        
                    

InChI:

InChI=1S/C22H30O4/c1-15(2)18-10-8-16(3)9-13-20(25-17(4)23)22(5)14-6-7-19(12-11-18)21(24)26-22/h7-8,10,20H,1,6,9,11-14H2,2-5H3/b16-8-,18-10+/t20-,22-/m0/s1

Calculated Properties

ALogP:

4.963 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008392

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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