CAS 476617-49-9 Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside molecular structure

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CAS RN: 476617-49-9

Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside

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Batchno.20250623	10mg	Out of stock	Inquiry

Product code: starshine_CAS476617-49-9
Purity/Analytical Methods: >99.0%

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476617-49-9 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 476617-49-9 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

476617-49-9

Multi CAS

Yes

Molecular Formula

C33H40O20

Molecular Weight

756.700000

Exact Mass

756.211294

InChI

InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)24(43)27(46)32(51-17)53-30-25(44)20(39)16(8-34)50-33(30)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1

InChIKey

DCHRRURXMLCREO-CFRIXVKNSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.55

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

171.16

TPSA

328.35

LogP / Solubility

WLOGP

-3.57

MLOGP

-3.07

XLogP3

-2.5

Consensus LogP

-3.05

Log S (ESOL)

-1.91

Class (ESOL)

Soluble

Log S (Ali)

-3.19

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-2.7

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-9.87

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Leadlikeness

Synthetic Accessibility

Kaempferol-3-O-α-L-rhamnopyranosyl-(1→6)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside

Product Availability

476617-49-9 / 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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