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CAS 115794-37-1 Quercetin 3-O-robinoside-7-O-glucoside molecular structure lightbox
CAS RN: 115794-37-1

Quercetin 3-O-robinoside-7-O-glucoside

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Batchno.20260619 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS115794-37-1
  • Purity/Analytical Methods: >99.0%
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115794-37-1 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Quercetin 3-O-robinoside-7-O-glucoside | orb1990615 | AKOS040736258

Standard CAS: 115794-37-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115794-37-1
Multi CAS
No
Molecular Formula
C33H40O21
Molecular Weight
772.700000
Exact Mass
772.206208
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
InChIKey
SPUFXPFDJYNCFD-MSLGMOTCSA-N
Synonyms
Quercetin 3-O-robinoside-7-O-glucoside orb1990615 AKOS040736258 FS-7325 quercetin 3-O-rhamnosyl-(1->6)-galactoside-7-glucoside

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
21
H-bond donors
13
Molar refractivity
172.93
TPSA
348.58

LogP / Solubility

WLOGP
-4.21
MLOGP
-3.64
XLogP3
-3.1
Consensus LogP
-3.65
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-10.43

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
10

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