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CAS 104683-55-8 Quercitrin 2”-O-arabinoside molecular structure lightbox
CAS RN: 104683-55-8

Quercitrin 2”-O-arabinoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104683-55-8
  • Purity/Analytical Methods: >99.0%
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104683-55-8 / 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Quercitrin 2''-O-arabinoside | orb1681203 | quercetin-3-O-arabino-rhamnoside

Standard CAS: 104683-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104683-55-8
Multi CAS
No
Molecular Formula
C26H28O15
Molecular Weight
580.500000
Exact Mass
580.142820
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
InChI
InChI=1S/C26H28O15/c1-8-17(32)20(35)24(41-25-21(36)18(33)14(31)7-37-25)26(38-8)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1
InChIKey
WRLBRIWXGBKVHQ-BSMATJIKSA-N
Synonyms
Quercitrin 2''-O-arabinoside orb1681203 quercetin-3-O-arabino-rhamnoside AKOS040762730 F94154

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
15
H-bond donors
9
Molar refractivity
134.19
TPSA
249.2

LogP / Solubility

WLOGP
-1.05
MLOGP
-0.88
XLogP3
-0.7
Consensus LogP
-0.88
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-7.01

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
9.5

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