SCS-C002453

2,2'-bis(4-hydroxyphenyl)propane bis(2,3-epoxypropyl)ether

Chemical Structure

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Source Information

Stylophora pistilata (stony coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleractinia Family Pocilloporidae Genus Stylophora Species Stylophora pistillata

Meiji Reef

Marine Drugs, 2020, 39(2), 77-85. DOI: 10.13400/j.cnki.cjmd.2020.02.011.

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.2 Da

Threshold ≤ 500

ALogP

3.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O4

Molecular Weight:

340.1700 Da

SMILES:

CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1

InChIKey:

                        LCFVJGUPQDGYKZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

Calculated Properties

ALogP:

3.568 lipophilicity

TPSA:

43.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002453

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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	—	K562, BEL-7402, SGC-7901, A549, Hela	51.36 ± 5.29 μM	—

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