SCS-C000952

sarcoehrenin I

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: 10.1016/j.bioorg.2020.103993 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

362.5 Da

Threshold ≤ 500

ALogP

4.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O4

Molecular Weight:

362.5100 Da

SMILES:

CC(=O)O[C@H]1CC(C(C)C)=C[C@H]2O[C@]2(C)CCC=C(C)CC[C@@H]2O[C@]12C

InChIKey:

                        KYUPTLDOSBNYGH-PPGORRQASA-N
                        
                    

InChI:

InChI=1S/C22H34O4/c1-14(2)17-12-19-21(5,25-19)11-7-8-15(3)9-10-18-22(6,26-18)20(13-17)24-16(4)23/h8,12,14,18-20H,7,9-11,13H2,1-6H3/t18-,19+,20-,21+,22-/m0/s1

Calculated Properties

ALogP:

4.726 lipophilicity

TPSA:

51.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000952

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	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.bioorg.2020.103993 Bioorganic Chemistry

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