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CAS 80229-08-9 2”-O-Galloylquercitrin molecular structure lightbox
CAS RN: 80229-08-9

2”-O-Galloylquercitrin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS80229-08-9
  • Purity/Analytical Methods: >99.0%
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80229-08-9 / [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 80229-08-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80229-08-9
Multi CAS
Yes
Molecular Formula
C28H24O15
Molecular Weight
600.500000
Exact Mass
600.111520
InChI
InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1
InChIKey
KTTNFIOZYNBKEY-YIOJSCHVSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
15
H-bond donors
9
Molar refractivity
142.2
TPSA
257.04

LogP / Solubility

WLOGP
1.47
MLOGP
1.34
XLogP3
2
Consensus LogP
1.6
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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