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CAS 130217-15-1 Adenostemmoside A molecular structure lightbox
CAS RN: 130217-15-1

Adenostemmoside A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250330 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130217-15-1
  • Purity/Analytical Methods: >99.0%
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130217-15-1 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-15-acetyloxy-11-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Standard CAS: 130217-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130217-15-1
Multi CAS
No
Molecular Formula
C28H42O10
Molecular Weight
538.600000
Exact Mass
538.277798
SMILES
CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]([C@@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O
InChI
InChI=1S/C28H42O10/c1-13-15-10-16(31)22-26(3)7-5-8-27(4,18(26)6-9-28(22,11-15)23(13)36-14(2)30)25(35)38-24-21(34)20(33)19(32)17(12-29)37-24/h15-24,29,31-34H,1,5-12H2,2-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,26-,27-,28-/m1/s1
InChIKey
OQYSULZKSHJPKZ-XHDYRJEISA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
132
TPSA
162.98

LogP / Solubility

WLOGP
0.81
MLOGP
0.75
XLogP3
1.4
Consensus LogP
0.99
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

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)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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