PlantaeDB Logo
Login Sign-up

[(3R,5S,7aR,11aR)-5-hexyl-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

Top
Internal ID 9ecd76d4-20eb-43c3-8c09-cfa1940b1560
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name [(3R,5S,7aR,11aR)-5-hexyl-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/C20H32N2OS/c1-2-3-4-5-8-16-13-19(23)18-9-6-7-11-20(18)12-10-17(22(16)20)14-24-15-21/h16-18H,2-14H2,1H3/t16-,17+,18-,20+/m0/s1
InChI Key QWOZNKGCXULCKK-HLNWXESRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H32N2OS
Molecular Weight 348.50 g/mol
Exact Mass 348.22353482 g/mol
Topological Polar Surface Area (TPSA) 69.40 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.5339 53.39%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4560 45.60%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.7000 70.00%
BSEP inhibitior + 0.8934 89.34%
P-glycoprotein inhibitior - 0.8201 82.01%
P-glycoprotein substrate + 0.5090 50.90%
CYP3A4 substrate + 0.5961 59.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4391 43.91%
CYP3A4 inhibition - 0.8391 83.91%
CYP2C9 inhibition - 0.6796 67.96%
CYP2C19 inhibition - 0.6490 64.90%
CYP2D6 inhibition - 0.8537 85.37%
CYP1A2 inhibition - 0.7657 76.57%
CYP2C8 inhibition - 0.6706 67.06%
CYP inhibitory promiscuity - 0.6566 65.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6670 66.70%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.8382 83.82%
Ames mutagenesis - 0.8637 86.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5548 55.48%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8066 80.66%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6547 65.47%
Estrogen receptor binding + 0.6602 66.02%
Androgen receptor binding + 0.6062 60.62%
Thyroid receptor binding + 0.5534 55.34%
Glucocorticoid receptor binding + 0.5488 54.88%
Aromatase binding - 0.6940 69.40%
PPAR gamma + 0.6028 60.28%
Honey bee toxicity - 0.9074 90.74%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7834 78.34%
Fish aquatic toxicity + 0.6970 69.70%

Targets

Top

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 98.95% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 97.52% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL1978 P11511 Cytochrome P450 19A1 95.73% 91.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.10% 91.81%
CHEMBL4040 P28482 MAP kinase ERK2 94.06% 83.82%
CHEMBL1871 P10275 Androgen Receptor 93.64% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.23% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.27% 92.86%
CHEMBL1902 P62942 FK506-binding protein 1A 89.85% 97.05%
CHEMBL4072 P07858 Cathepsin B 88.85% 93.67%
CHEMBL5255 O00206 Toll-like receptor 4 88.26% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 86.22% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.89% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.65% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.55% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.10% 97.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.01% 85.94%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.98% 95.17%
CHEMBL226 P30542 Adenosine A1 receptor 84.92% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 84.55% 90.17%
CHEMBL268 P43235 Cathepsin K 83.99% 96.85%
CHEMBL2916 O14746 Telomerase reverse transcriptase 83.85% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.68% 93.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.68% 96.12%
CHEMBL228 P31645 Serotonin transporter 82.20% 95.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.17% 92.12%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.86% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.26% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.24% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.08% 98.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.01% 94.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.77% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.19% 90.71%

Plants that contains it

Top
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

Top
PubChem 100951700
LOTUS LTS0268660
wikiData Q105229320