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CAS 114902-16-8 yemuoside YM(10) molecular structure lightbox
CAS RN: 114902-16-8

yemuoside YM(10)

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  • Product code: starshine_CAS114902-16-8
  • Purity/Analytical Methods: >99.0%
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114902-16-8 / [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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

Yemuoside YM10 | Yemuoside YM(10) | 28-O-Rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid

Standard CAS: 114902-16-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114902-16-8
Multi CAS
Yes
Molecular Formula
C58H92O25
Molecular Weight
1189.300000
Exact Mass
1188.592768
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
InChIKey
UPROOJBJZLZCGS-CHTHVDMYSA-N
Synonyms
Yemuoside YM10 Yemuoside YM(10) 28-O-Rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid 30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)- RefChem:195622

Computed Properties

Structural Parameters

Heavy atom count
83
Fraction Csp3
0.91
Rotatable bonds
12
H-bond acceptors
25
H-bond donors
14
Molar refractivity
281.97
TPSA
392.59

LogP / Solubility

WLOGP
-1.99
MLOGP
-1.63
XLogP3
-2
Consensus LogP
-1.87
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.18
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)
-11.39

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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