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CAS 67214-05-5 2”-O-CouMaroyljuglanin molecular structure lightbox
CAS RN: 67214-05-5

2”-O-CouMaroyljuglanin

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS67214-05-5
  • Purity/Analytical Methods: >99.0%
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67214-05-5 / [(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 67214-05-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67214-05-5
Multi CAS
Yes
Molecular Formula
C29H24O12
Molecular Weight
564.500000
Exact Mass
564.126776
InChI
InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
InChIKey
FMIKFIFUIPULCE-QRJDQECMSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
142.32
TPSA
196.35

LogP / Solubility

WLOGP
2.36
MLOGP
2.12
XLogP3
3.6
Consensus LogP
2.69
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
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)
-4.48

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
7

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