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[(3R,5S,7R,7aR,11aR)-5-butyl-3-(isothiocyanatomethyl)-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 137deed5-8d6f-40f8-9c30-c380fcaec00e
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name [(3R,5S,7R,7aR,11aR)-5-butyl-3-(isothiocyanatomethyl)-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)13-21-14-25/h16-19H,3-13H2,1-2H3/t16-,17+,18-,19+,20+/m0/s1
InChI Key HRHUTYUQWLIZHC-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) 74.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.38
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-(isothiocyanatomethyl)-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 + 0.9776 97.76%
Caco-2 + 0.6177 61.77%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4632 46.32%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.6500 65.00%
BSEP inhibitior - 0.4887 48.87%
P-glycoprotein inhibitior - 0.7503 75.03%
P-glycoprotein substrate - 0.5654 56.54%
CYP3A4 substrate + 0.6708 67.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6631 66.31%
CYP3A4 inhibition - 0.6555 65.55%
CYP2C9 inhibition - 0.7787 77.87%
CYP2C19 inhibition - 0.7562 75.62%
CYP2D6 inhibition - 0.7220 72.20%
CYP1A2 inhibition - 0.7524 75.24%
CYP2C8 inhibition + 0.4770 47.70%
CYP inhibitory promiscuity - 0.7226 72.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9548 95.48%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.8965 89.65%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4643 46.43%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5482 54.82%
skin sensitisation - 0.7980 79.80%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6932 69.32%
Acute Oral Toxicity (c) III 0.6636 66.36%
Estrogen receptor binding + 0.6365 63.65%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5291 52.91%
Glucocorticoid receptor binding - 0.5278 52.78%
Aromatase binding - 0.7857 78.57%
PPAR gamma - 0.6233 62.33%
Honey bee toxicity - 0.8518 85.18%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8687 86.87%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.71% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 92.83% 89.63%
CHEMBL4072 P07858 Cathepsin B 92.45% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.74% 94.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.22% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.89% 82.69%
CHEMBL259 P32245 Melanocortin receptor 4 90.85% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.97% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.77% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.61% 95.58%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.12% 97.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.96% 91.81%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.03% 96.61%
CHEMBL3837 P07711 Cathepsin L 85.34% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.13% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 84.76% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.73% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 83.12% 95.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.01% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.50% 93.56%
CHEMBL238 Q01959 Dopamine transporter 82.42% 95.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.31% 92.86%
CHEMBL1871 P10275 Androgen Receptor 81.88% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.59% 92.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.38% 98.33%
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!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 21674237
LOTUS LTS0039154
wikiData Q105032663