SCS-C000955

cembranoid 1

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

Weizhou Island

DOI: 10.1021/acs.joc.9b00030 · Chem

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.4 Da

Threshold ≤ 500

ALogP

5.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H28O2

Molecular Weight:

300.4420 Da

SMILES:

CC1=CCCC2=C[C@H](CC(C)=CC=C(C(C)C)CC1)OC2=O

InChIKey:

                        DUFZUZISHMQIRH-IBGZPJMESA-N
                        
                    

InChI:

InChI=1S/C20H28O2/c1-14(2)17-10-8-15(3)6-5-7-18-13-19(22-20(18)21)12-16(4)9-11-17/h6,9,11,13-14,19H,5,7-8,10,12H2,1-4H3/t19-/m0/s1

Calculated Properties

ALogP:

5.277 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000955

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	—	TNF-α	8.5 μM	10.1021/acs.joc.9b00030 Chem

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