SCS-C002172

2-[3,5-diethyl-5-(2-ethyl-3-hexen-1-yl)-2(5H)-furanylidene]-acetic acid methyl ester

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

Chemical Structure

Structure of 2-[3,5-diethyl-5-(2-ethyl-3-hexen-1-yl)-2(5H)-furanylidene]-acetic acid methyl ester

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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

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

0.0 Da

Threshold ≤ 500

ALogP

4.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C19H30O3

Molecular Weight:

N/A

SMILES:

CC/C=C/C(CC)CC1(CC)C=C(CC)/C(=C/C(=O)OC)O1

InChIKey:

                        KQEJJCDYCOPPSL-ATRNFBLSSA-N
                        
                    

InChI:

InChI=1S/C19H30O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h10-12,14-15H,6-9,13H2,1-5H3/b11-10+,17-12-

Calculated Properties

ALogP:

4.941 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002172

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	HeLa	14.19 μM	—
Antitumor	IC50	HL-60	3.64 μM	—
Antitumor	IC50	P388	37.26 μM	—
Antitumor	IC50	K562	16.52 μM	—

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