SCS-C006886

sarcoelegan E

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

348.4 Da

Threshold ≤ 500

ALogP

3.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O5

Molecular Weight:

348.4390 Da

SMILES:

CC1=C2CC[C@@]3(C)O[C@]2(OC1=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@@H]3O

InChIKey:

                        ZQNBSHWCQAXPGQ-MLROUVFLSA-N
                        
                    

InChI:

InChI=1S/C20H28O5/c1-12-6-5-10-19(4)17(24-19)20-14(13(2)16(22)23-20)9-11-18(3,25-20)15(21)8-7-12/h6,15,17,21H,5,7-11H2,1-4H3/b12-6+/t15-,17+,18+,19-,20-/m0/s1

Calculated Properties

ALogP:

3.164 lipophilicity

TPSA:

68.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006886

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
Non-bioactivity property	inhibition of macrophage migration/infiltration	CuSO4-induced transgenic fluorescent zebrafish	20.0 μM	10.1016/j.phytochem.2022.113578 Phytochemistry

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