SCS-C000949

sarcoehrenin F

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

306.5 Da

Threshold ≤ 500

ALogP

4.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

CC1=CC=C(C(C)C)CC[C@@](C)(O)[C@H](O)CCC(C)=CCC1

InChIKey:

                        HLZAFQLCVOUSQF-WOJBJXKFSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-15(2)18-11-9-16(3)7-6-8-17(4)10-12-19(21)20(5,22)14-13-18/h8-9,11,15,19,21-22H,6-7,10,12-14H2,1-5H3/t19-,20-/m1/s1

Calculated Properties

ALogP:

4.928 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000949

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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