CAS RN: 22149-35-5
Kaempferol 3-(6-O-glucopyranosylglucoside)
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS22149-35-5
- Purity/Analytical Methods: >99.0%
22149-35-5 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Basic Information
CAS
22149-35-5
Multi CAS
No
Molecular Formula
C27H30O16
Molecular Weight
610.500000
Exact Mass
610.153385
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
InChIKey
BITPRCODIALMOV-DEFKTLOSSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
10
Molar refractivity
139.94
TPSA
269.43
LogP / Solubility
WLOGP
-2.42
MLOGP
-2.08
XLogP3
-1.4
Consensus LogP
-1.97
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-8.16
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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