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[(3R,5S,7aR,11aR)-5-butyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate

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 cffc8c40-f25e-451e-99be-0567bfb55c56
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name [(3R,5S,7aR,11aR)-5-butyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H28N2OS/c1-2-3-6-14-11-17(21)16-7-4-5-9-18(16)10-8-15(20(14)18)12-22-13-19/h14-16H,2-12H2,1H3/t14-,15+,16-,18+/m0/s1
InChI Key OJTMGSOUEMSVPX-UIBIWLFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H28N2OS
Molecular Weight 320.50 g/mol
Exact Mass 320.19223469 g/mol
Topological Polar Surface Area (TPSA) 69.40 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 4
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 [(3R,5S,7aR,11aR)-5-butyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl]methyl thiocyanate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 + 0.5058 50.58%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5216 52.16%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.7896 78.96%
P-glycoprotein inhibitior - 0.8492 84.92%
P-glycoprotein substrate - 0.5364 53.64%
CYP3A4 substrate + 0.5767 57.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4391 43.91%
CYP3A4 inhibition - 0.7562 75.62%
CYP2C9 inhibition - 0.6157 61.57%
CYP2C19 inhibition - 0.6486 64.86%
CYP2D6 inhibition - 0.8758 87.58%
CYP1A2 inhibition - 0.7321 73.21%
CYP2C8 inhibition - 0.7163 71.63%
CYP inhibitory promiscuity - 0.6218 62.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6679 66.79%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.8510 85.10%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.8526 85.26%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5462 54.62%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8065 80.65%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5108 51.08%
Acute Oral Toxicity (c) III 0.6432 64.32%
Estrogen receptor binding + 0.5480 54.80%
Androgen receptor binding + 0.5948 59.48%
Thyroid receptor binding + 0.6069 60.69%
Glucocorticoid receptor binding - 0.5844 58.44%
Aromatase binding - 0.7264 72.64%
PPAR gamma - 0.4832 48.32%
Honey bee toxicity - 0.9117 91.17%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.6505 65.05%

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
CHEMBL2581 P07339 Cathepsin D 98.90% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 95.71% 91.76%
CHEMBL4040 P28482 MAP kinase ERK2 95.22% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL1871 P10275 Androgen Receptor 93.13% 96.43%
CHEMBL230 P35354 Cyclooxygenase-2 91.13% 89.63%
CHEMBL255 P29275 Adenosine A2b receptor 90.13% 98.59%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.08% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 89.81% 97.05%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.46% 91.81%
CHEMBL226 P30542 Adenosine A1 receptor 87.91% 95.93%
CHEMBL4072 P07858 Cathepsin B 86.57% 93.67%
CHEMBL5255 O00206 Toll-like receptor 4 85.53% 92.50%
CHEMBL268 P43235 Cathepsin K 85.33% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 85.21% 90.17%
CHEMBL228 P31645 Serotonin transporter 84.90% 95.51%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.68% 97.50%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.26% 96.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.15% 93.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.47% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.68% 93.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.50% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.86% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 81.68% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.48% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.30% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.26% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.03% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.76% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.37% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.26% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.06% 90.71%

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 100951701
LOTUS LTS0099828
wikiData Q105193277