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CAS 220114-30-7 theasaponin E2 molecular structure lightbox
CAS RN: 220114-30-7

theasaponin E2

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 1mg / 5mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS220114-30-7
  • Purity/Analytical Methods: >99.0%
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220114-30-7 / (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-10-[(Z)-but-2-enoyl]oxy-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Standard CAS: 220114-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220114-30-7
Multi CAS
No
Molecular Formula
C58H88O27
Molecular Weight
1217.300000
Exact Mass
1216.551298
SMILES
C/C=C\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
InChI
InChI=1S/C58H88O27/c1-9-10-34(65)81-47-46(73)58(23-78-24(2)61)26(17-53(47,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)64)80-52-45(85-50-40(71)38(69)37(68)29(19-59)79-50)42(41(72)43(83-52)48(74)75)82-51-44(36(67)28(63)21-77-51)84-49-39(70)35(66)27(62)20-76-49/h9-11,22,26-33,35-47,49-52,59,62-64,66-73H,12-21,23H2,1-8H3,(H,74,75)/b10-9-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1
InChIKey
ULCAETSBOZKEPM-WUXQPFAESA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Fraction Csp3
0.86
Rotatable bonds
15
H-bond acceptors
26
H-bond donors
13
Molar refractivity
284
TPSA
423.57

LogP / Solubility

WLOGP
-2.4
MLOGP
-1.99
XLogP3
-1.3
Consensus LogP
-1.9
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
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)
-11.85

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

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