SCS-C008391

cembranoid 7

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

322.5 Da

Threshold ≤ 500

ALogP

4.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

C=C(C)[C@@H]1CC/C(C)=C/CC[C@](C)(O)[C@H]2CC[C@@](C)(O)[C@@H](C1)O2

InChIKey:

                        BJKOLBVLYNKYRE-MNQSWQSXSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-14(2)16-9-8-15(3)7-6-11-19(4,21)17-10-12-20(5,22)18(13-16)23-17/h7,16-18,21-22H,1,6,8-13H2,2-5H3/b15-7+/t16-,17-,18-,19+,20-/m1/s1

Calculated Properties

ALogP:

4.139 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008391

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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