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[(3R,5S,7R,7aR,11aR)-5-butyl-3-(thiocyanatomethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-yl] acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 12295330-66f8-4672-b9ba-6accc00d5980
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name [(3R,5S,7R,7aR,11aR)-5-butyl-3-(thiocyanatomethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H32N2O2S/c1-3-4-7-16-12-19(24-15(2)23)18-8-5-6-10-20(18)11-9-17(22(16)20)13-25-14-21/h16-19H,3-13H2,1-2H3/t16-,17+,18-,19+,20+/m0/s1
InChI Key BDGRIDDIUDXEGU-PXTPFGJHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32N2O2S
Molecular Weight 364.50 g/mol
Exact Mass 364.21844944 g/mol
Topological Polar Surface Area (TPSA) 78.60 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,5S,7R,7aR,11aR)-5-butyl-3-(thiocyanatomethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 + 0.5344 53.44%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5300 53.00%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior + 0.7004 70.04%
P-glycoprotein inhibitior - 0.6996 69.96%
P-glycoprotein substrate - 0.5185 51.85%
CYP3A4 substrate + 0.6711 67.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6882 68.82%
CYP3A4 inhibition - 0.7728 77.28%
CYP2C9 inhibition - 0.7111 71.11%
CYP2C19 inhibition - 0.6711 67.11%
CYP2D6 inhibition - 0.7839 78.39%
CYP1A2 inhibition - 0.7907 79.07%
CYP2C8 inhibition + 0.5052 50.52%
CYP inhibitory promiscuity - 0.6342 63.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6367 63.67%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9581 95.81%
Skin irritation - 0.7898 78.98%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6734 67.34%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6033 60.33%
skin sensitisation - 0.8200 82.00%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5931 59.31%
Acute Oral Toxicity (c) III 0.6733 67.33%
Estrogen receptor binding + 0.5399 53.99%
Androgen receptor binding + 0.5200 52.00%
Thyroid receptor binding + 0.6198 61.98%
Glucocorticoid receptor binding - 0.5887 58.87%
Aromatase binding - 0.7324 73.24%
PPAR gamma + 0.5590 55.90%
Honey bee toxicity - 0.8230 82.30%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8814 88.14%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.78% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.12% 95.17%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.98% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.93% 100.00%
CHEMBL1871 P10275 Androgen Receptor 92.27% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL204 P00734 Thrombin 91.41% 96.01%
CHEMBL1914 P06276 Butyrylcholinesterase 90.99% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.93% 90.17%
CHEMBL259 P32245 Melanocortin receptor 4 90.23% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.98% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.91% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 89.29% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.57% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.35% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.29% 97.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.70% 91.81%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.41% 94.08%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.33% 97.28%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.45% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.13% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.13% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 84.88% 92.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.84% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.45% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.58% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.21% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.71% 96.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.54% 98.33%
CHEMBL268 P43235 Cathepsin K 81.64% 96.85%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.22% 96.25%
CHEMBL226 P30542 Adenosine A1 receptor 81.12% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.02% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.58% 94.42%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.25% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21773526
LOTUS LTS0031023
wikiData Q104924043