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(3R,5S,7aR,11aR)-5-hexyl-3-(hydroxymethyl)-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one

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 6aea6090-0563-415a-94d8-78d33e4a8841
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (3R,5S,7aR,11aR)-5-hexyl-3-(hydroxymethyl)-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one
SMILES (Canonical) CCCCCCC1CC(=O)C2CCCCC23N1C(CC3)CO
SMILES (Isomeric) CCCCCC[C@H]1CC(=O)[C@@H]2CCCC[C@]23N1[C@H](CC3)CO
InChI InChI=1S/C19H33NO2/c1-2-3-4-5-8-15-13-18(22)17-9-6-7-11-19(17)12-10-16(14-21)20(15)19/h15-17,21H,2-14H2,1H3/t15-,16+,17-,19+/m0/s1
InChI Key PNUIJUUKZDJHCZ-MJQMVNBJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H33NO2
Molecular Weight 307.50 g/mol
Exact Mass 307.251129295 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,5S,7aR,11aR)-5-hexyl-3-(hydroxymethyl)-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 + 0.6431 64.31%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4362 43.62%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7239 72.39%
P-glycoprotein inhibitior - 0.9302 93.02%
P-glycoprotein substrate - 0.6153 61.53%
CYP3A4 substrate + 0.5477 54.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4580 45.80%
CYP3A4 inhibition - 0.5473 54.73%
CYP2C9 inhibition - 0.7977 79.77%
CYP2C19 inhibition - 0.7832 78.32%
CYP2D6 inhibition - 0.7769 77.69%
CYP1A2 inhibition - 0.8325 83.25%
CYP2C8 inhibition - 0.8489 84.89%
CYP inhibitory promiscuity - 0.7598 75.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6369 63.69%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8572 85.72%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.8572 85.72%
Ames mutagenesis - 0.9137 91.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7111 71.11%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6100 61.00%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4875 48.75%
Acute Oral Toxicity (c) III 0.7333 73.33%
Estrogen receptor binding + 0.5333 53.33%
Androgen receptor binding + 0.5992 59.92%
Thyroid receptor binding - 0.5412 54.12%
Glucocorticoid receptor binding + 0.5830 58.30%
Aromatase binding - 0.6983 69.83%
PPAR gamma - 0.6359 63.59%
Honey bee toxicity - 0.9768 97.68%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7537 75.37%
Fish aquatic toxicity - 0.6014 60.14%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL4072 P07858 Cathepsin B 96.77% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.54% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.44% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.18% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 93.07% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 89.49% 89.63%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.93% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.34% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 87.32% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.10% 93.04%
CHEMBL3524 P56524 Histone deacetylase 4 86.17% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 85.96% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.34% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.12% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.66% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.19% 97.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.06% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.73% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.41% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.06% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.01% 100.00%

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 11034175
LOTUS LTS0056897
wikiData Q105212193