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CAS 1236273-88-3 Salviaplebeiaside molecular structure lightbox
CAS RN: 1236273-88-3

Salviaplebeiaside

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Batchno.20250624 5mg Out of stock Inquiry
  • Product code: starshine_CAS1236273-88-3
  • Purity/Analytical Methods: >99.0%
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1236273-88-3 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate

Standard CAS: 1236273-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236273-88-3
Multi CAS
No
Molecular Formula
C23H26O10
Molecular Weight
462.400000
Exact Mass
462.152597
SMILES
CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C23H26O10/c1-12(24)2-3-13-4-9-17(16(26)10-13)32-23-21(29)20(28)19(27)18(33-23)11-31-22(30)14-5-7-15(25)8-6-14/h4-10,18-21,23,25-29H,2-3,11H2,1H3/t18-,19-,20+,21-,23-/m1/s1
InChIKey
SGIIZGFEDJBZCG-ZFVIQDPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
5
Molar refractivity
112.81
TPSA
162.98

LogP / Solubility

WLOGP
0.66
MLOGP
0.61
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-5.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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