SCS-C008290

sarcophytonolide E

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

Sarcophyton latum (NA)

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

South China Sea · -20 m

DOI: 10.1021/np050477u · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

4.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C/C1=C\CC[C@H](C)C[C@H](O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC1

InChIKey:

                        ZHOQSUGYUQVEER-MXPJZEDJSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,17-19,21H,5,7-11H2,1-4H3/b14-6+/t15-,17-,18-,19+/m0/s1

Calculated Properties

ALogP:

4.408 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008290

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	—	HL-60 tumor cell lines	Compounds 1?4 were tested for cytotoxicity against A-549 and HL-60 tumor cell lines, but they were inactive at a concentration of 20 μg/mL.	10.1021/np050477u Journal of Natural Products

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