| Sl. No. |
Plant Name |
Plant List having: 1b,4a-epoxy; 2H-Cyclopenta(3,4) Cyclopropa (8,9) Cycloundec (1,2) Oxiren-5- (1aH)- One,2,7,9,10-tetrakis (acetyloxy) decahydro-3,6,8,8,10a-pentamethyl | 1 | Blumea laciniata |
|
Details of : 1b,4a-epoxy; 2H-Cyclopenta(3,4) Cyclopropa (8,9) Cycloundec (1,2) Oxiren-5- (1aH)- One,2,7,9,10-tetrakis (acetyloxy) decahydro-3,6,8,8,10a-pentamethyl
Canonical Smiles : CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C5(C(C2(C1OC(=O)C)O3)O5)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Inchi Key : KUIGQUDYDNTYML-UHFFFAOYSA-N
IUPAC : (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate
Pubchem ID : 536452
Smiles : CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C5(C(C2(C1OC(=O)C)O3)O5)C)OC(=O)C)OC(=O)C)OC(=O)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 550.24
Volume : 533.572
Density : 1.031
nHA : 11
nHD : 0
nRot : 8
nRing : 5
Max Ring : 14
nHet: 11
fChar : 0
nRig : 26
Flexibility : 0.308
Stereo Centers : 12
TPSA : 147.33
logS : -4.275
logP: 2.84
logD7.4 : 1.653
ABSORPTION
Caco-2 Permeability : -5.277
MDCK Permeability : 0.000111998
Pgp-inhibitor : 1
Pgp-substrate : 0.012
HIA : 0.881
F20% : 0.018
F30% : 0.923
DISTRIBUTION
PPB : 0.527947
VD : 1.069
BBB Penetration : 0.579
Fu : 0.386981
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.044
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.566
CYP 2C9 inhibitor : 0.056
CYP 2C9 substrate : 0.018
CYP 2D6 inhibitor : 0.543
CYP 2D6 substrate : 0.096
CYP 3A4 inhibitor : 0.44
CYP 3A4 substrate : 0.707
|
|
MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 5.97
Fsp : 0.821
MCE-18 : 104.51
NPscore : 2.133
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.713
DILI : 0.949
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.998
FDAMDD : 0.089
Skin Sensitization : 0.031
Carcinogencity : 0.098
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.921
Bioconcentration Factor : 0.656
IGC50 : 4.169
LC50FM : 6.537
LC50DM : 6.339
NR-AR : 0.006
NR-AR-LBD: 0.217
NR-AhR : 0.019
NR-Aromatase : 0.064
NR-ER : 0.045
NR-ER-LBD : 0.875
NR-PPAR-gamma : 0.023
SR-ARE : 0.036
SR-ATAD5 : 0.868
SR-HSE : 0.199
SR-MMP : 0.871
SR-p53 : 0.974
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 4.303
t1/2 : 0.077
|
|