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CAS 106441-31-0 EPIMEDIOSIDE molecular structure lightbox
CAS RN: 106441-31-0

EPIMEDIOSIDE

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  • Product code: starshine_CAS106441-31-0
  • Purity/Analytical Methods: >99.0%
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106441-31-0 / [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Epimedoside | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate | ((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-6-((5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl)oxy)-5-hydroxy-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid

Standard CAS: 106441-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106441-31-0
Multi CAS
Yes
Molecular Formula
C37H44O17
Molecular Weight
760.700000
Exact Mass
760.257850
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)OC(=O)C
InChI
InChI=1S/C37H44O17/c1-15(2)7-12-21-22(40)13-23(41)25-27(43)34(32(52-33(21)25)19-8-10-20(47-6)11-9-19)53-37-30(46)35(31(16(3)49-37)50-18(5)39)54-36-29(45)28(44)26(42)24(51-36)14-48-17(4)38/h7-11,13,16,24,26,28-31,35-37,40-42,44-46H,12,14H2,1-6H3/t16-,24+,26+,28-,29+,30+,31-,35-,36-,37-/m0/s1
InChIKey
ZRGOVKQDBSFQIU-RDYCXQFPSA-N
Synonyms
Epimedoside [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-Acetyloxy-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate ((2R,3S,4S,5R,6S)-6-(((2S,3S,4R,5S,6S)-3-(acetyloxy)-6-((5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl)oxy)-5-hydroxy-2-methyloxan-4-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid ((2R,3S,4S,5R,6S)-6-((2S,3R,4S,5S,6S)-5-acetyloxy-2-(5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl)oxy-3-hydroxy-6-methyloxan-4-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate [(2R,3S,4S,5R,6S)-6-{[(2S,3S,4R,5S,6S)-3-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
16
Fraction Csp3
0.49
Rotatable bonds
11
H-bond acceptors
17
H-bond donors
6
Molar refractivity
185.65
TPSA
250.34

LogP / Solubility

WLOGP
1.56
MLOGP
1.44
XLogP3
2.5
Consensus LogP
1.83
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble

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)
-6.25

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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