SCS-C000947

sarcoehrenin B

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

390.5 Da

Threshold ≤ 500

ALogP

4.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H34O5

Molecular Weight:

390.5200 Da

SMILES:

COC(=O)C1=C[C@@H](C(=O)OC)CC(C)=CC=C(C(C)C)C[C@H](O)C(C)=CCC1

InChIKey:

                        HUYYRKNBGVCPLR-SFTDATJTSA-N
                        
                    

InChI:

InChI=1S/C23H34O5/c1-15(2)18-11-10-16(3)12-20(23(26)28-6)13-19(22(25)27-5)9-7-8-17(4)21(24)14-18/h8,10-11,13,15,20-21,24H,7,9,12,14H2,1-6H3/t20-,21-/m0/s1

Calculated Properties

ALogP:

4.285 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5652 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000947

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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