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Iridin

Iridin structure

CAS No:
491-74-7
Formula:
C24H26O13
Chemical Name:
Iridin
Synonyms:
4H-1-Benzopyran-4-one,7-(β-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-;Iridin;7-(β-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one;Irigenin 7-β-D-glucopyranoside;Irigenin 7-glucoside;Irigenin 7-O-β-D-glucopyranoside;30522-99-7;81227-47-6
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Iridin is an isoflavone isolated from Iris milesii[1].

Iridin is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin.

Iridin Basic Attributes

Molecular Weight：

522.459

Exact Mass：

522.46

UNII：

6NTS007OHQ

DSSTox ID：

DTXSID80197689

Characteristics

PSA：

194

XLogP3：

0.8

Density：

1.6±0.1 g/cm3

Melting Point：

208 °C

Boiling Point：

833.5°C at 760 mmHg

Flash Point：

284.1±27.8 °C

Refractive Index：

1.660

Vapor Pressure：

1.85E-29mmHg at 25°C

Collision Cross Section：

227.2 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Drug Information

MeSH Entry Terms：

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one

Iridin Use and Manufacturing

dual Src/Abl tyrosine kinase inhibitor with potent antiproliferative activity

Computed Properties

Molecular Weight:522.5
XLogP3:0.8
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:7
Exact Mass:522.13734088
Monoisotopic Mass:522.13734088
Topological Polar Surface Area:194
Heavy Atom Count:37
Complexity:823
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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