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CAS 290809-29-9 Eupteleasaponin I molecular structure lightbox
CAS RN: 290809-29-9

Eupteleasaponin I

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Batchno.20260601 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS290809-29-9
  • Purity/Analytical Methods: >99.0%
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290809-29-9 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 290809-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
290809-29-9
Multi CAS
Yes
Molecular Formula
C52H82O21
Molecular Weight
1043.200000
Exact Mass
1042.534860
InChI
InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-39(63)36(60)33(57)27(19-53)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-43-40(64)41(26(55)21-66-43)71-46-42(37(61)34(58)28(20-54)69-46)72-44-38(62)35(59)32(56)23(2)67-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50+,51+,52-/m0/s1
InChIKey
JYWXPMGCCNBCKM-NTIQDITDSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.9
Rotatable bonds
10
H-bond acceptors
21
H-bond donors
12
Molar refractivity
250.75
TPSA
333.67

LogP / Solubility

WLOGP
-0.84
MLOGP
-0.64
XLogP3
0.2
Consensus LogP
-0.43
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
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)
-9.68

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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