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CAS 105274-16-6 4-(3-oxobutyl)phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-O-(3,4,5-trihydroxybenzoyl)-b-D-glucopyranoside molecular structure lightbox
CAS RN: 105274-16-6

4-(3-oxobutyl)phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-O-(3,4,5-trihydroxybenzoyl)-b-D-glucopyranoside

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  • Product code: starshine_CAS105274-16-6
  • Purity/Analytical Methods: >99.0%
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105274-16-6 / [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] | [4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate | CHEBI:190079

Standard CAS: 105274-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105274-16-6
Multi CAS
Yes
Molecular Formula
C32H32O13
Molecular Weight
624.600000
Exact Mass
624.184291
SMILES
CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+/t25-,28-,29+,30-,32-/m1/s1
InChIKey
QIEOAEKNEKYVTH-IQDFXBJLSA-N
Synonyms
4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] [4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate CHEBI:190079

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
13
H-bond donors
6
Molar refractivity
155.49
TPSA
209.51

LogP / Solubility

WLOGP
2.34
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87

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
7

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