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CAS 138772-00-6 regaloside K molecular structure lightbox
CAS RN: 138772-00-6

regaloside K

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Batchno.20250305 1mg Out of stock Inquiry
Batchno.20260108 5mg Out of stock Inquiry
  • Product code: starshine_CAS138772-00-6
  • Purity/Analytical Methods: >99.0%
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138772-00-6 / [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 138772-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138772-00-6
Multi CAS
No
Molecular Formula
C18H24O11
Molecular Weight
416.400000
Exact Mass
416.131862
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C18H24O11/c19-6-10(28-18-17(26)16(25)15(24)13(7-20)29-18)8-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13+,15+,16-,17+,18+/m0/s1
InChIKey
FJDZFTLKTCOXAV-WDYFMUQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
7
Molar refractivity
95.49
TPSA
186.37

LogP / Solubility

WLOGP
-2.17
MLOGP
-1.88
XLogP3
-1.4
Consensus LogP
-1.82
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
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)
-6.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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