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5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

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 702cbc9c-f8ca-44b4-aecd-2250cb96e673
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name 5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
SMILES (Canonical) CC1CN(CCC1CCC(C)C2CCC3C2(CCC4=CC5=CCC(CC56CCC34O6)N(C)C)C)C
SMILES (Isomeric) CC1CN(CCC1CCC(C)C2CCC3C2(CCC4=CC5=CCC(CC56CCC34O6)N(C)C)C)C
InChI InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3
InChI Key NHQQBQFKOMCHDG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52N2O
Molecular Weight 480.80 g/mol
Exact Mass 480.407964286 g/mol
Topological Polar Surface Area (TPSA) 15.70 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 3
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 5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9360 93.60%
Caco-2 - 0.5653 56.53%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4870 48.70%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8578 85.78%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.6959 69.59%
P-glycoprotein substrate + 0.7983 79.83%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate + 0.4722 47.22%
CYP3A4 inhibition - 0.9369 93.69%
CYP2C9 inhibition - 0.9069 90.69%
CYP2C19 inhibition - 0.8823 88.23%
CYP2D6 inhibition - 0.8012 80.12%
CYP1A2 inhibition - 0.8298 82.98%
CYP2C8 inhibition + 0.4875 48.75%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5865 58.65%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.9587 95.87%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.8118 81.18%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7069 70.69%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5452 54.52%
skin sensitisation - 0.7786 77.86%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9426 94.26%
Acute Oral Toxicity (c) III 0.6385 63.85%
Estrogen receptor binding + 0.7513 75.13%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding + 0.5136 51.36%
Glucocorticoid receptor binding + 0.7118 71.18%
Aromatase binding + 0.6021 60.21%
PPAR gamma + 0.5563 55.63%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8096 80.96%

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 98.70% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.97% 95.93%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 93.88% 98.46%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.01% 90.08%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.78% 95.34%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.69% 93.40%
CHEMBL237 P41145 Kappa opioid receptor 90.95% 98.10%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.80% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.75% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.75% 90.71%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 88.50% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL233 P35372 Mu opioid receptor 87.95% 97.93%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.23% 94.78%
CHEMBL4072 P07858 Cathepsin B 86.13% 93.67%
CHEMBL234 P35462 Dopamine D3 receptor 85.92% 90.48%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.80% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.42% 98.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.20% 100.00%
CHEMBL3837 P07711 Cathepsin L 85.12% 96.61%
CHEMBL2337 P48067 Glycine transporter 1 83.16% 95.45%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.17% 96.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.13% 99.17%
CHEMBL290 Q13370 Phosphodiesterase 3B 82.00% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.64% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.42% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.36% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.25% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.02% 95.56%
CHEMBL5493 O15552 Free fatty acid receptor 2 80.57% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.48% 95.89%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.45% 95.00%
CHEMBL217 P14416 Dopamine D2 receptor 80.42% 95.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.31% 93.56%

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 77909617
LOTUS LTS0013510
wikiData Q105313800