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CAS 1186628-88-5 Qingyangshengenin 3-O-β-D-oleandropyranosyl-(1→4)-β-D-cymaropyranosyl-(1→4)-β-D-digitoxopyranoside molecular structure lightbox
CAS RN: 1186628-88-5

Qingyangshengenin 3-O-β-D-oleandropyranosyl-(1→4)-β-D-cymaropyranosyl-(1→4)-β-D-digitoxopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1186628-88-5
  • Purity/Analytical Methods: >99.0%
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1186628-88-5 / [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

orb1681422 | MSK197433 | AKOS040762544

Standard CAS: 1186628-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186628-88-5
Multi CAS
No
Molecular Formula
C48H70O17
Molecular Weight
919.100000
Exact Mass
918.461301
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
InChI
InChI=1S/C48H70O17/c1-24-40(52)33(57-7)21-38(59-24)65-42-26(3)61-39(22-34(42)58-8)64-41-25(2)60-37(20-32(41)51)62-31-14-15-44(5)29(19-31)13-16-47(55)35(44)23-36(63-43(53)28-9-11-30(50)12-10-28)45(6)46(54,27(4)49)17-18-48(45,47)56/h9-13,24-26,31-42,50-52,54-56H,14-23H2,1-8H3/t24-,25-,26-,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,44+,45-,46-,47+,48-/m1/s1
InChIKey
NMHNNGLQZHGFFA-NEDQOVBWSA-N
Synonyms
orb1681422 MSK197433 AKOS040762544 F94134 Qingyangshengenin 3-O-??-D-oleandropyranosyl-(1??4)-??-D-cymaropyranosyl-(1??4)-??-D-digitoxopyranoside

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
11
H-bond acceptors
17
H-bond donors
6
Molar refractivity
228.03
TPSA
238.59

LogP / Solubility

WLOGP
3.35
MLOGP
3.04
XLogP3
2.2
Consensus LogP
2.86
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
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
Yes
Log Kp (skin permeation)
-5.95

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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