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[(3S,6S,8R,8aR,12aR)-6-butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-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 6d292e6c-64a6-4ef5-b57b-0bcb072f52cf
Taxonomy Organoheterocyclic compounds > Quinolizidines
IUPAC Name [(3S,6S,8R,8aR,12aR)-6-butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H32N2O2S/c1-3-4-7-17-12-19(24-15(2)23)18-8-5-6-10-20(18)11-9-16(21-14-25)13-22(17)20/h16-19H,3-13H2,1-2H3/t16-,17-,18-,19+,20+/m0/s1
InChI Key IXONKJHYKDTHBP-WKWVNEEDSA-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 5.60
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,6S,8R,8aR,12aR)-6-butyl-3-isothiocyanato-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-8-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 + 0.9640 96.40%
Caco-2 + 0.6418 64.18%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4762 47.62%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8790 87.90%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.4905 49.05%
P-glycoprotein inhibitior - 0.7470 74.70%
P-glycoprotein substrate - 0.5464 54.64%
CYP3A4 substrate + 0.6871 68.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6631 66.31%
CYP3A4 inhibition - 0.8223 82.23%
CYP2C9 inhibition - 0.7570 75.70%
CYP2C19 inhibition - 0.7450 74.50%
CYP2D6 inhibition - 0.7441 74.41%
CYP1A2 inhibition - 0.7499 74.99%
CYP2C8 inhibition + 0.4499 44.99%
CYP inhibitory promiscuity - 0.6858 68.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6209 62.09%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9674 96.74%
Skin irritation - 0.7388 73.88%
Skin corrosion - 0.8984 89.84%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4508 45.08%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5341 53.41%
skin sensitisation - 0.7880 78.80%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5952 59.52%
Acute Oral Toxicity (c) III 0.6716 67.16%
Estrogen receptor binding + 0.6290 62.90%
Androgen receptor binding + 0.5745 57.45%
Thyroid receptor binding + 0.5625 56.25%
Glucocorticoid receptor binding - 0.5889 58.89%
Aromatase binding - 0.7760 77.60%
PPAR gamma - 0.6051 60.51%
Honey bee toxicity - 0.8127 81.27%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8540 85.40%

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 98.49% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.93% 95.17%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.01% 94.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.78% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 94.11% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.66% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.87% 91.81%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.94% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.91% 100.00%
CHEMBL3837 P07711 Cathepsin L 91.44% 96.61%
CHEMBL4072 P07858 Cathepsin B 91.35% 93.67%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.97% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.43% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.66% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 88.93% 95.38%
CHEMBL340 P08684 Cytochrome P450 3A4 87.98% 91.19%
CHEMBL238 Q01959 Dopamine transporter 87.44% 95.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.44% 95.58%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.23% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.97% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.90% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.83% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.68% 96.95%
CHEMBL233 P35372 Mu opioid receptor 83.97% 97.93%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.58% 96.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.54% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 83.54% 98.10%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.46% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.00% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.62% 97.28%
CHEMBL4608 P33032 Melanocortin receptor 5 81.09% 97.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.07% 94.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.02% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.82% 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 21674238
LOTUS LTS0273233
wikiData Q105122328