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CAS 39012-04-9 epimedoside A molecular structure lightbox
CAS RN: 39012-04-9

epimedoside A

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  • Product code: starshine_CAS39012-04-9
  • Purity/Analytical Methods: >99.0%
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39012-04-9 / 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Standard CAS: 39012-04-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39012-04-9
Multi CAS
Yes
Molecular Formula
C32H38O15
Molecular Weight
662.600000
Exact Mass
662.221071
InChI
InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,27+,31-,32+/m0/s1
InChIKey
OGYXOOJUJQIDOX-FVCAYHPDSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
9
Molar refractivity
161.76
TPSA
249.2

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.15
XLogP3
1.3
Consensus LogP
0.3
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly 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)
-6.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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