SCS-C002625

isoflavone

Pathway: Shikimates and Phenylpropanoids Superclass: Isoflavonoids Class: Isoflavones

Chemical Structure

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Source Information

Fusarium sp. (marine fungus #2489)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species NA

Dongzhaigang

DOI: 10.1177/1934578x1000501114 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

394.4 Da

Threshold ≤ 500

ALogP

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H22O6

Molecular Weight:

394.4230 Da

SMILES:

COc1c(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc(O)c1C

InChIKey:

                        IPTXYJBYNDLDBK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C23H22O6/c1-12-16(24)7-6-13(21(12)26-4)15-11-28-18-10-17-14(8-9-23(2,3)29-17)22(27-5)19(18)20(15)25/h6-11,24H,1-5H3

Calculated Properties

ALogP:

4.675 lipophilicity

TPSA:

78.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.2609 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002625

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Isoflavonoids

NPClassifier Class:

Isoflavones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19863

Biological Activity Data

No bioactivity data available for this compound.

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