[email protected]
CAS 136565-73-6 Anemarsaponin E molecular structure lightbox
CAS RN: 136565-73-6

Anemarsaponin E

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 10mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS136565-73-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

136565-73-6 / (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 136565-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136565-73-6
Multi CAS
No
Molecular Formula
C46H78O19
Molecular Weight
935.100000
Exact Mass
934.513730
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC
InChI
InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/t20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1
InChIKey
FDASUPFDHLZNSK-OTZJKFLYSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
1
Rotatable bonds
14
H-bond acceptors
19
H-bond donors
11
Molar refractivity
223.77
TPSA
296.37

LogP / Solubility

WLOGP
-1.13
MLOGP
-0.9
XLogP3
1.3
Consensus LogP
-0.24
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
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)
-9.22

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