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CAS 110623-73-9 Epmedin B molecular structure lightbox
CAS RN: 110623-73-9

Epmedin B

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  • Product code: starshine_CAS110623-73-9
  • Purity/Analytical Methods: >99.0%
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110623-73-9 / 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Epimedin B | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | DTXSID40149341

Standard CAS: 110623-73-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110623-73-9
Multi CAS
Yes
Molecular Formula
C38H48O19
Molecular Weight
808.800000
Exact Mass
808.278979
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[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O
InChI
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
InChIKey
OCZZCFAOOWZSRX-LRHLXKJSSA-N
Synonyms
Epimedin B 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one DTXSID40149341 3-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one RefChem:137231

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
19
H-bond donors
10
Molar refractivity
193.28
TPSA
297.12

LogP / Solubility

WLOGP
-1.47
MLOGP
-1.22
XLogP3
0.1
Consensus LogP
-0.86
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-8.7

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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