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CAS 14534-61-3 Isochlorogenic Acid B molecular structure lightbox
CAS RN: 14534-61-3

Isochlorogenic Acid B

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  • Product code: starshine_CAS14534-61-3
  • Purity/Analytical Methods: >99.0%
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14534-61-3 / (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

Standard CAS: 14534-61-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
14534-61-3
Multi CAS
No
Molecular Formula
C25H24O12
Molecular Weight
516.400000
Exact Mass
516.126776
SMILES
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey
UFCLZKMFXSILNL-RVXRWRFUSA-N

Physical Properties

Melting Point
140 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
7
Molar refractivity
125.2
TPSA
211.28

LogP / Solubility

WLOGP
1.03
MLOGP
0.94
XLogP3
1.5
Consensus LogP
1.16
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-5.14

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
6

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