SCS-C006884

sarcoelegan C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton elegans (NA)

Original source name: Sarcophyton elegans | S. elegans | Sarcophyton elegans Moser

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

Xisha Islands · 112°01′ E, 16°20′ N

DOI: 10.1016/j.phytochem.2022.113578 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

410.6 Da

Threshold ≤ 500

ALogP

3.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H38O6

Molecular Weight:

410.5510 Da

SMILES:

CO[C@@]1(C)/C=C/[C@]2(O)CC[C@@](C)(OC[C@]2(C)O)[C@H](OC(C)=O)CC/C(C)=C/CC1

InChIKey:

                        YUQIYAWTJMSHMZ-NKPXTQRESA-N
                        
                    

InChI:

InChI=1S/C23H38O6/c1-17-8-7-11-20(3,27-6)12-14-23(26)15-13-21(4,28-16-22(23,5)25)19(10-9-17)29-18(2)24/h8,12,14,19,25-26H,7,9-11,13,15-16H2,1-6H3/b14-12+,17-8+/t19-,20-,21-,22+,23+/m1/s1

Calculated Properties

ALogP:

3.451 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7826 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006884

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
Cardiovascular / Hemostasis	inhibition of thrombus formation	arachidonic acid (AA)-induced thrombotic zebrafish	20.0 μM	10.1016/j.phytochem.2022.113578 Phytochemistry

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