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Plant List having: 2-(6-benzoyl-b-D-glucopyranosyloxy)-7-(l,2,6-trihydroxy-5-oxocyclohex-3-enoyl)-5-hydroxybenzyl alcohol | 1 | Xylosma longifolia |
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Details of : 2-(6-benzoyl-b-D-glucopyranosyloxy)-7-(l,2,6-trihydroxy-5-oxocyclohex-3-enoyl)-5-hydroxybenzyl alcohol
Canonical Smiles : C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4(C(C=CC(=O)C4O)O)O)O)O)O
Inchi Key : IWFAUYRWNZUFAQ-RSPQPMFQSA-N
IUPAC : [2-[(2R,3S,4R,5R,6S)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate
Pubchem ID : 101930165
Smiles : O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(=O)CCC(=O)C2O)C(O)C(O)C1O)c1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 576.15
Volume : 538.021
Density : 1.071
nHA : 14
nHD : 6
nRot : 10
nRing : 4
Max Ring : 6
nHet: 14
fChar : 0
nRig : 28
Flexibility : 0.357
Stereo Centers : 7
TPSA : 226.58
logS : -2.223
logP: 0.766
logD7.4 : 0.719
ABSORPTION
Caco-2 Permeability : -6.398
MDCK Permeability : 0.0000664307
Pgp-inhibitor : 0.002
Pgp-substrate : 0.99
HIA : 0.859
F20% : 0.914
F30% : 0.994
DISTRIBUTION
PPB : 0.863146
VD : 0.406
BBB Penetration : 0.629
Fu : 0.15753
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.074
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MEDICINAL CHEMISTRY
QED : 0.155
SAscore : 4.469
Fsp : 0.407
MCE-18 : 100.737
NPscore : 1.395
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.164
DILI : 0.932
AMES Toxicity : 0.501
Rat Oral Acute Toxicity : 0.164
FDAMDD : 0.003
Skin Sensitization : 0.018
Carcinogencity : 0.087
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.01
Bioconcentration Factor : 0.308
IGC50 : 3.584
LC50FM : 4.161
LC50DM : 4.911
NR-AR : 0.111
NR-AR-LBD: 0.672
NR-AhR : 0.163
NR-Aromatase : 0.135
NR-ER : 0.307
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.016
SR-ARE : 0.052
SR-ATAD5 : 0.176
SR-HSE : 0.008
SR-MMP : 0.347
SR-p53 : 0.57
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.738
t1/2 : 0.861
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