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CAS 120601-66-3 Brusatol molecular structure lightbox
CAS RN: 120601-66-3

Brusatol

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  • Product code: starshine_CAS120601-66-3
  • Purity/Analytical Methods: >99.0%
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120601-66-3 / [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Regaloside D | [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate | ((2S)-3-hydroxy-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 120601-66-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120601-66-3
Multi CAS
Yes
Molecular Formula
C18H24O10
Molecular Weight
400.400000
Exact Mass
400.136947
SMILES
C1=CC(=CC=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
InChI
InChI=1S/C18H24O10/c19-7-12(27-18-17(25)16(24)15(23)13(8-20)28-18)9-26-14(22)6-3-10-1-4-11(21)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13+,15+,16-,17+,18+/m0/s1
InChIKey
HHNPREGNVCFCOP-MHSMMQCRSA-N
Synonyms
Regaloside D [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate ((2S)-3-hydroxy-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate RefChem:178735 b-D-Glucopyranoside,2-hydroxy-1-[[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl,[S-(E)]-

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
93.83
TPSA
166.14

LogP / Solubility

WLOGP
-1.87
MLOGP
-1.63
XLogP3
-1.1
Consensus LogP
-1.53
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-6.49

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
5.5

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