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Plant List having: Spinacetin-3-O-Beta-D-Glucopyranosyl(1,6)-Beta-D-Glucopyranoside | 1 | Dioscorea sp. |
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Details of : Spinacetin-3-O-Beta-D-Glucopyranosyl(1,6)-Beta-D-Glucopyranoside
Canonical Smiles : Coc1=C(C=Cc(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)Oc)O)Oc4C(C(C(C(O4)Coc5C(C(C(C(O5)Co)O)O)O)O)O)O)O
Inchi Key : Zznvczgrncqhcq-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6-Methoxy-3-[3,4,5-Trihydroxy-6-[[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One
Pubchem ID : 73822534
Smiles : COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 670.17
Volume : 604.49
Density : 1.109
nHA : 18
nHD : 10
nRot : 9
nRing : 5
Max Ring : 10
nHet: 18
fChar : 0
nRig : 30
Flexibility : 0.3
Stereo Centers : 10
TPSA : 287.89
logS : -3.223
logP: -1.245
logD7.4 : 0.477
ABSORPTION
Caco-2 Permeability : -6.382
MDCK Permeability : 0.0000593344
Pgp-inhibitor : 0.002
Pgp-substrate : 0.992
HIA : 0.958
F20% : 0.145
F30% : 0.994
DISTRIBUTION
PPB : 0.707065
VD : 0.595
BBB Penetration : 0.28
Fu : 0.304019
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.063
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.157
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.158
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.113
SAscore : 4.86
Fsp : 0.483
MCE-18 : 124.744
NPscore : 1.784
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.092
DILI : 0.982
AMES Toxicity : 0.752
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.003
Skin Sensitization : 0.019
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.01
Bioconcentration Factor : 1.024
IGC50 : 3.766
LC50FM : 4.04
LC50DM : 5.81
NR-AR : 0.759
NR-AR-LBD: 0.452
NR-AhR : 0.726
NR-Aromatase : 0.842
NR-ER : 0.133
NR-ER-LBD : 0.071
NR-PPAR-gamma : 0.941
SR-ARE : 0.19
SR-ATAD5 : 0.781
SR-HSE : 0.182
SR-MMP : 0.45
SR-p53 : 0.863
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.405
t1/2 : 0.468
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