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Plant Name |
Plant List having: 2-methyl-1,3,6-trihydroxy-9,10-an-thraquinone-3-O-beta-D-glucoside | 1 | Rubia cordifolia |
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Details of : 2-methyl-1,3,6-trihydroxy-9,10-an-thraquinone-3-O-beta-D-glucoside
Canonical Smiles : CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
Inchi Key : UMBHTGLJTANWCB-ICXAYODDSA-N
IUPAC : 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
Pubchem ID : 57335470
Smiles : Cc1c(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 578.16
Volume : 534.737
Density : 1.081
nHA : 14
nHD : 8
nRot : 5
nRing : 5
Max Ring : 14
nHet: 14
fChar : 0
nRig : 30
Flexibility : 0.167
Stereo Centers : 10
TPSA : 232.9
logS : -2.79
logP: 0.098
logD7.4 : 1.183
ABSORPTION
Caco-2 Permeability : -6.273
MDCK Permeability : 0.0000424391
Pgp-inhibitor : 0.216
Pgp-substrate : 0.985
HIA : 0.963
F20% : 0.063
F30% : 1
DISTRIBUTION
PPB : 0.846803
VD : 0.765
BBB Penetration : 0.172
Fu : 0.0727269
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.098
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.134
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.167
SAscore : 4.683
Fsp : 0.481
MCE-18 : 122.5
NPscore : 2.158
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.104
DILI : 0.962
AMES Toxicity : 0.834
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.016
Skin Sensitization : 0.011
Carcinogencity : 0.754
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.01
Bioconcentration Factor : 1.238
IGC50 : 4.98
LC50FM : 5.418
LC50DM : 6.467
NR-AR : 0.188
NR-AR-LBD: 0.725
NR-AhR : 0.838
NR-Aromatase : 0.87
NR-ER : 0.19
NR-ER-LBD : 0.094
NR-PPAR-gamma : 0.805
SR-ARE : 0.27
SR-ATAD5 : 0.57
SR-HSE : 0.016
SR-MMP : 0.948
SR-p53 : 0.874
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.89
t1/2 : 0.189
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