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Plant List having: Kaempferol 3-O-(2,6-diOE-p-coumaryl)- β-Dgalactopyranoside | 1 | Melastoma malabathricum |
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Details of : Kaempferol 3-O-(2,6-diOE-p-coumaryl)- β-Dgalactopyranoside
Canonical Smiles : C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
Inchi Key : YXXQUJGFZPLXJV-AIBWQOBZSA-N
IUPAC : [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Pubchem ID : 10439991
Smiles : O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 740.17
Volume : 716.158
Density : 1.034
nHA : 15
nHD : 7
nRot : 12
nRing : 6
Max Ring : 10
nHet: 15
fChar : 0
nRig : 40
Flexibility : 0.3
Stereo Centers : 5
TPSA : 242.88
logS : -3.957
logP: 4.319
logD7.4 : 2.716
ABSORPTION
Caco-2 Permeability : -6.197
MDCK Permeability : 0.0000109529
Pgp-inhibitor : 0.013
Pgp-substrate : 0.156
HIA : 0.504
F20% : 0.987
F30% : 0.999
DISTRIBUTION
PPB : 1.01375
VD : 0.574
BBB Penetration : 0.008
Fu : 0.0094654
METABOLISM
CYP 1A2 inhibitor : 0.266
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.646
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.676
CYP 2C9 substrate : 0.974
CYP 2D6 inhibitor : 0.891
CYP 2D6 substrate : 0.5
CYP 3A4 inhibitor : 0.652
CYP 3A4 substrate : 0.093
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MEDICINAL CHEMISTRY
QED : 0.08
SAscore : 4.507
Fsp : 0.154
MCE-18 : 122.444
NPscore : 1.458
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.15
H-HT : 0.095
DILI : 0.977
AMES Toxicity : 0.647
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.257
Skin Sensitization : 0.94
Carcinogencity : 0.19
Eye Corrosion : 0.003
Eye Irritation : 0.044
Respiratory Toxicity : 0.007
Bioconcentration Factor : 1.014
IGC50 : 5.435
LC50FM : 5.866
LC50DM : 6.073
NR-AR : 0.015
NR-AR-LBD: 0.977
NR-AhR : 0.928
NR-Aromatase : 0.938
NR-ER : 0.967
NR-ER-LBD : 0.997
NR-PPAR-gamma : 0.991
SR-ARE : 0.975
SR-ATAD5 : 0.802
SR-HSE : 0.963
SR-MMP : 0.995
SR-p53 : 0.992
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.823
t1/2 : 0.803
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