[email protected]
CAS 139051-27-7 anemarsaponin B molecular structure lightbox
CAS RN: 139051-27-7

anemarsaponin B

Product Availability

Choose a grade to view its available package options.

5 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251211 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 10mg Out of stock Inquiry
Batchno.20260316 1mg Out of stock Inquiry
Batchno.20251101 25mg Out of stock Inquiry
Batchno.20260220 5mg Out of stock Inquiry
  • Product code: starshine_CAS139051-27-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

139051-27-7 / (2R,3R,4S,5S,6R)-2-[4-[(4S,8S,9S,13S)-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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 139051-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139051-27-7
Multi CAS
No
Molecular Formula
C45H74O18
Molecular Weight
903.100000
Exact Mass
902.487516
SMILES
CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(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)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19?,21?,22?,23?,24?,25?,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1
InChIKey
ROHLIYKWVMBBFX-DWGYQJTISA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.96
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
11
Molar refractivity
217.56
TPSA
287.14

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.65
XLogP3
0.9
Consensus LogP
-0.19
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.4
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)
-8.82

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