SCS-C002372

sarcophyton D

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Ximao Island · -20m

Master's thesis, 2025.

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:

C/C1=C\CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/C=C(/C(C)C)CC1

InChIKey:

                        ZNZFXSOUYWCUBS-BSDHDVLXSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-15(2)18-11-8-16(3)7-6-14-20(5,22)19(21)13-10-17(4)9-12-18/h7,9,12,15,19,21-22H,6,8,10-11,13-14H2,1-5H3/b16-7+,17-9+,18-12+/t19-,20+/m0/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-C002372

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
Antitumor	IC50	MV-4-11,Hep3B,HepG2,LX-2 cells	14.3 μM	—
Antitumor	IC50	MV-4-11,Hep3B,HepG2,LX-2 cells	9.85 μM	—
Antitumor	IC50	MV-4-11,Hep3B,HepG2,LX-2 cells	27.31 μM	—
Antitumor	IC50	MV-4-11,Hep3B,HepG2,LX-2 cells	4.7 μM	—

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