SCS-C002167

Nemoechine E

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

Chemical Structure

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Download: SDF SMILES

Source Information

Agelas aff. nemoechinata (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

312.4 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H32O4

Molecular Weight:

312.4500 Da

SMILES:

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

InChIKey:

                        PLLYGCLYNLCSNR-NVWLNMKZSA-N
                        
                    

InChI:

InChI=1S/C18H32O4/c1-6-9-10-14(4)13-18(8-3)16(22-18)17(20,7-2)12-11-15(19)21-5/h11-12,14,16,20H,6-10,13H2,1-5H3/b12-11+/t14?,16-,17-,18-/m0/s1

Calculated Properties

ALogP:

3.621 lipophilicity

TPSA:

59.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002167

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

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	HL-60	19.16 μM	—
Antitumor	IC50	P388	62.57 μM	—
Antitumor	IC50	K562	61.23 μM	—
Antitumor	IC50	HeLa	> 100.0 μM	—

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