| Sl. No. |
Plant Name |
Plant List having: (+)-(6r,10s,11s,14s,26r)-26-Hydroxy-15-Methylidene-Spiroid-16-Enal | 1 | Dioscorea sp. |
|
Details of : (+)-(6r,10s,11s,14s,26r)-26-Hydroxy-15-Methylidene-Spiroid-16-Enal
Canonical Smiles : CC(=CCCC(=CC=CC(=C)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C)C
Inchi Key : CKYPHBIOFUNLLX-RVTGYOJASA-N
IUPAC : (2E)-2-[(3S,4R,5S,6R,10S)-3-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
Pubchem ID : 14565483
Smiles : C=C(C=CC=C(C)CCC=C(C)C)C1CCC2(C(CCCO)C(=C(C)C=O)CCC2(C)O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 529.665
Density : 0.888
nHA : 4
nHD : 3
nRot : 10
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.588
Stereo Centers : 5
TPSA : 77.76
logS : -4.369
logP: 4.556
logD7.4 : 3.803
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.0000244575
Pgp-inhibitor : 0.565
Pgp-substrate : 0.006
HIA : 0.687
F20% : 0.005
F30% : 0.01
DISTRIBUTION
PPB : 0.941573
VD : 2.089
BBB Penetration : 0.98
Fu : 0.0373287
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.854
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.598
CYP 2D6 inhibitor : 0.046
CYP 2D6 substrate : 0.543
CYP 3A4 inhibitor : 0.444
CYP 3A4 substrate : 0.417
|
|
MEDICINAL CHEMISTRY
QED : 0.158
SAscore : 5.619
Fsp : 0.633
MCE-18 : 67.347
NPscore : 3.563
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.319
H-HT : 0.11
DILI : 0.037
AMES Toxicity : 0.058
Rat Oral Acute Toxicity : 0.183
FDAMDD : 0.914
Skin Sensitization : 0.884
Carcinogencity : 0.756
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.963
Bioconcentration Factor : 0.833
IGC50 : 4.589
LC50FM : 6.226
LC50DM : 5.499
NR-AR : 0.564
NR-AR-LBD: 0.46
NR-AhR : 0.002
NR-Aromatase : 0.842
NR-ER : 0.066
NR-ER-LBD : 0.25
NR-PPAR-gamma : 0.179
SR-ARE : 0.943
SR-ATAD5 : 0.016
SR-HSE : 0.908
SR-MMP : 0.959
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.141
t1/2 : 0.244
|
|