[email protected]
CAS 110623-72-8 Epimedin A molecular structure lightbox
CAS RN: 110623-72-8

Epimedin A

Product Availability

Choose a grade to view its available package options.

2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityInquiry
Batchno.20250414 1ml In stock Inquiry
Batch No.PackageAvailabilityInquiry
Batchno.20260413 25mg Out of stock Inquiry
  • Product code: starshine_CAS110623-72-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

110623-72-8 / 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

OE08120 | 3-[(6-Deoxy-2-O-(b-D-glucopyranosyl)-a-L-mannopyranosyl)oxy]-7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-b uten-1-yl)-4H-1-benzopyran-4-one | 3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Standard CAS: 110623-72-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110623-72-8
Multi CAS
Yes
Molecular Formula
C40H52O19
Molecular Weight
836.800000
Exact Mass
836.310279
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]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C40H52O19/c1-15(2)5-10-20-22(55-23-11-18(13-41)27(45)31(49)28(23)46)12-21(43)25-30(48)37(35(57-36(20)25)17-6-8-19(53-4)9-7-17)58-40-38(33(51)26(44)16(3)54-40)59-39-34(52)32(50)29(47)24(14-42)56-39/h5-9,12,16,18,23-24,26-29,31-34,38-47,49-52H,10-11,13-14H2,1-4H3/t16-,18+,23+,24+,26-,27+,28-,29+,31-,32-,33+,34+,38+,39-,40-/m0/s1
InChIKey
OKOVXNDIKBDKAA-OIAFWOJHSA-N
Synonyms
OE08120 3-[(6-Deoxy-2-O-(b-D-glucopyranosyl)-a-L-mannopyranosyl)oxy]-7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-b uten-1-yl)-4H-1-benzopyran-4-one 3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
16
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
11
Molar refractivity
202.52
TPSA
308.12

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.19
XLogP3
0.7
Consensus LogP
-0.64
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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)
-8.85

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

Customers Also Viewed

Get In Touch

Contact Us