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CAS 770721-33-0 6-Feruloylcatalpol molecular structure lightbox
CAS RN: 770721-33-0

6-Feruloylcatalpol

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  • Product code: starshine_CAS770721-33-0
  • Purity/Analytical Methods: >99.0%
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770721-33-0 / [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 770721-33-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
770721-33-0
Multi CAS
Yes
Molecular Formula
C25H30O13
Molecular Weight
538.500000
Exact Mass
538.168641
InChI
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
InChIKey
RMSKZOXJAHOIER-GGKKSNITSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
124.11
TPSA
197.13

LogP / Solubility

WLOGP
-1.61
MLOGP
-1.38
XLogP3
-0.9
Consensus LogP
-1.3
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-7.15

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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