SCS-C007889

simplextone C

Pathway: Polyketides Superclass: Cyclic polyketides

Chemical Structure

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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

310.4 Da

Threshold ≤ 500

ALogP

2.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H30O4

Molecular Weight:

310.4340 Da

SMILES:

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

InChIKey:

                        VUYLBQKFSMHJLC-SZMVJDQQSA-N
                        
                    

InChI:

InChI=1S/C18H30O4/c1-5-8-9-13-11-17(21,6-2)16(12(13)4)18(7-3)14(19)10-15(20)22-18/h8-9,12-14,16,19,21H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14+,16+,17-,18-/m1/s1

Calculated Properties

ALogP:

2.822 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007889

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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