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CAS 80537-98-0 Vitexin 2”-O-(4”’-O-acetyl)rhamnoside molecular structure lightbox
CAS RN: 80537-98-0

Vitexin 2”-O-(4”’-O-acetyl)rhamnoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS80537-98-0
  • Purity/Analytical Methods: >99.0%
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80537-98-0 / [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Standard CAS: 80537-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80537-98-0
Multi CAS
Yes
Molecular Formula
C29H32O15
Molecular Weight
620.600000
Exact Mass
620.174120
InChI
InChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18+,21+,22-,23-,24+,25-,27-,28+,29-/m0/s1
InChIKey
RJQUXMJLUPJNPG-XRPNDKIMSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
8
Molar refractivity
146.4
TPSA
246.04

LogP / Solubility

WLOGP
-0.49
MLOGP
-0.38
XLogP3
-0.3
Consensus LogP
-0.39
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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