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CAS 1401799-34-5 Monnieriside G molecular structure lightbox
CAS RN: 1401799-34-5

Monnieriside G

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  • Product code: starshine_CAS1401799-34-5
  • Purity/Analytical Methods: >99.0%
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1401799-34-5 / (2R)-4-hydroxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one

Standard CAS: 1401799-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1401799-34-5
Multi CAS
No
Molecular Formula
C21H26O10
Molecular Weight
438.400000
Exact Mass
438.152597
SMILES
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@H](C3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(29-11)21(2,3)31-20-19(27)18(26)17(25)13(7-22)30-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m1/s1
InChIKey
KHWKLNXMSVVKCH-BQLFOJHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
105.94
TPSA
159.05

LogP / Solubility

WLOGP
-0.29
MLOGP
-0.23
XLogP3
0.5
Consensus LogP
-0.01
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-5.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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