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CAS 113963-41-0 Andrographidine E molecular structure lightbox
CAS RN: 113963-41-0

Andrographidine E

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  • Product code: starshine_CAS113963-41-0
  • Purity/Analytical Methods: >99.0%
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113963-41-0 / 7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | 7,8-dimethoxy-2-(2-methoxyphenyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one | RefChem:1074272

Standard CAS: 113963-41-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113963-41-0
Multi CAS
Yes
Molecular Formula
C24H26O11
Molecular Weight
490.500000
Exact Mass
490.147512
SMILES
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
InChI
InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19-,20+,21-,24-/m1/s1
InChIKey
KJWPVIVMWLREST-UKMCQSRUSA-N
Synonyms
7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 7,8-dimethoxy-2-(2-methoxyphenyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one RefChem:1074272 Andrographidine E MEGxp0_000980

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
4
Molar refractivity
121.97
TPSA
157.28

LogP / Solubility

WLOGP
0.66
MLOGP
0.62
XLogP3
0.9
Consensus LogP
0.73
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
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)
-5.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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