CAS RN: 52187-80-1
LUTEOLIN-3′,7-DI-O-GLUCOSIDE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS52187-80-1
- Purity/Analytical Methods: >99.0%
52187-80-1 / 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
52187-80-1
Multi CAS
Yes
Molecular Formula
C27H30O16
Molecular Weight
610.500000
Exact Mass
610.153385
InChI
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
BISZYPSIZGKOFA-IPOZFMEPSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
10
Molar refractivity
140.04
TPSA
269.43
LogP / Solubility
WLOGP
-2.77
MLOGP
-2.39
XLogP3
-1.3
Consensus LogP
-2.15
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-8.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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(Z)-2-Thia-3-pentene
- CAS RN: 52195-40-1
- Product Code: starshine_CAS52195-40-1
- Purity/Analytical method: >99.0%
