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CAS 205445-00-7 Epimedin I molecular structure lightbox
CAS RN: 205445-00-7

Epimedin I

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  • Product code: starshine_CAS205445-00-7
  • Purity/Analytical Methods: >99.0%
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205445-00-7 / [(2S,3S,4S,5R,6S)-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

Standard CAS: 205445-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205445-00-7
Multi CAS
No
Molecular Formula
C41H52O21
Molecular Weight
880.800000
Exact Mass
880.300109
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C
InChI
InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-31(51)29(49)26(46)23(13-42)58-39)12-21(45)25-28(48)37(35(60-36(20)25)18-7-9-19(54-5)10-8-18)61-41-33(53)38(34(16(3)55-41)56-17(4)44)62-40-32(52)30(50)27(47)24(14-43)59-40/h6-10,12,16,23-24,26-27,29-34,38-43,45-47,49-53H,11,13-14H2,1-5H3/t16-,23+,24+,26+,27+,29-,30-,31+,32+,33+,34-,38-,39+,40-,41-/m0/s1
InChIKey
DSBGQYHARXPXRK-XXJCEPRQSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
13
H-bond acceptors
21
H-bond donors
10
Molar refractivity
208.83
TPSA
323.42

LogP / Solubility

WLOGP
-1.54
MLOGP
-1.27
XLogP3
0.6
Consensus LogP
-0.74
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
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)
-9.18

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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