SCS-C000674

sarcocinerenolide C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids Glycoside

Chemical Structure

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Source Information

Sarcophyton cinereum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton cinereum

Xisha Islands

DOI: 10.1016/j.phytochem.2024.114109 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

4.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H32O4

Molecular Weight:

348.4830 Da

SMILES:

C=C1[C@H](OC)O[C@H]2C=C(C)CCC=C(C)CC[C@H](O)[C@@]3(C)CC[C@@]12O3

InChIKey:

                        CYEVZAJJVKRRPC-WRTQPQOASA-N
                        
                    

InChI:

InChI=1S/C21H32O4/c1-14-7-6-8-15(2)13-18-21(16(3)19(23-5)24-18)12-11-20(4,25-21)17(22)10-9-14/h7,13,17-19,22H,3,6,8-12H2,1-2,4-5H3/t17-,18-,19+,20+,21+/m0/s1

Calculated Properties

ALogP:

4.049 lipophilicity

TPSA:

47.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000674

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

Yes

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
Cardiovascular / Hemostasis	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2024.114109 Phytochemistry

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