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CAS 119417-96-8 Licoricesaponin E2 molecular structure lightbox
CAS RN: 119417-96-8

Licoricesaponin E2

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Batchno.20251031 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS119417-96-8
  • Purity/Analytical Methods: >99.0%
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119417-96-8 / (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Compound NP-015148 | AKOS040738793

Standard CAS: 119417-96-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119417-96-8
Multi CAS
Yes
Molecular Formula
C42H60O16
Molecular Weight
820.900000
Exact Mass
820.388136
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O
InChI
InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1
InChIKey
ACCYCJOHUMRMMV-NHJGESHHSA-N
Synonyms
Compound NP-015148 AKOS040738793

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
7
Molar refractivity
197.07
TPSA
256.04

LogP / Solubility

WLOGP
1.7
MLOGP
1.57
XLogP3
3.2
Consensus LogP
2.16
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
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)
-6.52

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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