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CAS 482-36-0 Hyperoside molecular structure lightbox
CAS RN: 482-36-0

Hyperoside

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  • Product code: starshine_CAS482-36-0
  • Purity/Analytical Methods: >99.0%
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482-36-0 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 482-36-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
482-36-0
Multi CAS
Yes
Molecular Formula
C21H20O12
Molecular Weight
464.400000
Exact Mass
464.095476
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
InChIKey
OVSQVDMCBVZWGM-DTGCRPNFSA-N

Physical Properties

Melting Point
232 - 233 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
8
Molar refractivity
108.97
TPSA
210.51

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.44
XLogP3
0.4
Consensus LogP
-0.19
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-5.94

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
5.5

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