SCS-C007887

simplextone D

Pathway: Polyketides Superclass: Cyclic polyketides

Chemical Structure

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Download: SDF SMILES

Source Information

Plakortis simplex Schulze, 1880 (NA)

Original source name: Plakortis simplex (Schulze, 1880)

Kingdom Metazoa Phylum Porifera Class Homoscleromorpha Order Homosclerophorida Family Plakinidae Genus Plakortis Species Plakortis simplex

Xisha Islands · about 20 m · 16°50′ N, 112°20′ E

DOI: 10.1021/np300771p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

298.4 Da

Threshold ≤ 500

ALogP

2.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H30O4

Molecular Weight:

298.4230 Da

SMILES:

CCC[C@@H]1[C@@H](C)C[C@](O)(CC)[C@H]1[C@]1(CC)OC(=O)C[C@@H]1O

InChIKey:

                        BSZWGEKCCWIUCC-FGBAQLTPSA-N
                        
                    

InChI:

InChI=1S/C17H30O4/c1-5-8-12-11(4)10-16(20,6-2)15(12)17(7-3)13(18)9-14(19)21-17/h11-13,15,18,20H,5-10H2,1-4H3/t11-,12+,13-,15-,16+,17+/m0/s1

Calculated Properties

ALogP:

2.656 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9412 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007887

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

N/A

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	BEL-7402 human hepatic carcinoma cell line	> 100.0 μM	10.1021/np300771p Journal of Natural Products

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