CAS RN: 99882-10-7
KAEMPFEROL 3-A-L-ARABINOPYRANOSIDE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS99882-10-7
- Purity/Analytical Methods: >99.0%
99882-10-7 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Basic Information
CAS
99882-10-7
Multi CAS
No
Molecular Formula
C20H18O10
Molecular Weight
418.300000
Exact Mass
418.089997
SMILES
C1[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)O
InChI
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1
InChIKey
RNVUDWOQYYWXBJ-IEGSVRCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
101.3
TPSA
170.05
LogP / Solubility
WLOGP
0.39
MLOGP
0.37
XLogP3
0.8
Consensus LogP
0.52
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-4.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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