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CAS 114924-89-9 Kaempferol 3-robinoside 7-glucoside molecular structure lightbox
CAS RN: 114924-89-9

Kaempferol 3-robinoside 7-glucoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114924-89-9
  • Purity/Analytical Methods: >99.0%
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114924-89-9 / 5-hydroxy-2-(4-hydroxyphenyl)-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

SCHEMBL31236368 | Kaempferol 7-galactoside 3-rutinoside | DA-64701

Standard CAS: 114924-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114924-89-9
Multi CAS
Yes
Molecular Formula
C33H40O20
Molecular Weight
756.700000
Exact Mass
756.211294
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
InChI
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
InChIKey
SCEPATPTKMFDSR-MVQIQBPISA-N
Synonyms
SCHEMBL31236368 Kaempferol 7-galactoside 3-rutinoside DA-64701 5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(1,2,3,4-tetrahydroxypentyl)oxan-2-yl]oxychromen-4-one

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
20
H-bond donors
12
Molar refractivity
171.26
TPSA
328.35

LogP / Solubility

WLOGP
-3.92
MLOGP
-3.38
XLogP3
-2.7
Consensus LogP
-3.33
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-10.12

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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