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CAS 1147861-80-0 D-Gluconic acid, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] molecular structure lightbox
CAS RN: 1147861-80-0

D-Gluconic acid, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS1147861-80-0
  • Purity/Analytical Methods: >99.0%
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1147861-80-0 / (2R,3S,4R,5R)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

trans-Caffeoyl-6-O-D-gluconic acid | trans-caffeoylgluconic acid | orb1943806

Standard CAS: 1147861-80-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1147861-80-0
Multi CAS
Yes
Molecular Formula
C15H18O10
Molecular Weight
358.300000
Exact Mass
358.089997
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C15H18O10/c16-8-3-1-7(5-9(8)17)2-4-11(19)25-6-10(18)12(20)13(21)14(22)15(23)24/h1-5,10,12-14,16-18,20-22H,6H2,(H,23,24)/b4-2+/t10-,12-,13+,14-/m1/s1
InChIKey
IZTWJFXKOMYWBU-XAVAJTHBSA-N
Synonyms
trans-Caffeoyl-6-O-D-gluconic acid trans-caffeoylgluconic acid orb1943806 6-O-trans-caffeoylgluconic acid HY-N11466

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
7
Molar refractivity
81.43
TPSA
184.98

LogP / Solubility

WLOGP
-1.82
MLOGP
-1.58
XLogP3
-1.4
Consensus LogP
-1.6
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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