SCS-C002299

Dihydroxyisoflavone

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins

Chemical Structure

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Source Information

ZSUH36 (Mangrove endophytic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus ZSUH36 Species NA

Zhanjiang

Chinese Journal of Applied Chemistry,2009,26(1),7-10.

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.2 Da

Threshold ≤ 500

ALogP

2.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10O4

Molecular Weight:

254.2400 Da

SMILES:

O=c1oc2cccc(O)c2c(O)c1-c1ccccc1

InChIKey:

                        IHHWIRIIIZBIDV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10O4/c16-10-7-4-8-11-13(10)14(17)12(15(18)19-11)9-5-2-1-3-6-9/h1-8,16-17H

Calculated Properties

ALogP:

2.871 lipophilicity

TPSA:

70.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002299

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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