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1,7-dimethyl-5-[[8-methyl-6-(piperidin-2-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-2H-quinoline

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 d4b6bcc0-f747-4a64-96e8-2494606a2591
Taxonomy Organoheterocyclic compounds > Quinolizines
IUPAC Name 1,7-dimethyl-5-[[8-methyl-6-(piperidin-2-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-2H-quinoline
SMILES (Canonical) CC1CC2CCCC(N2C(C1)CC3CCCCN3)CC4=C5CCCN(C5CC(C4)C)C
SMILES (Isomeric) CC1CC2CCCC(N2C(C1)CC3CCCCN3)CC4=C5CCCN(C5CC(C4)C)C
InChI InChI=1S/C28H49N3/c1-20-14-22(27-11-7-13-30(3)28(27)17-20)18-25-10-6-9-24-15-21(2)16-26(31(24)25)19-23-8-4-5-12-29-23/h20-21,23-26,28-29H,4-19H2,1-3H3
InChI Key WPVPJBLNEJTOCO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H49N3
Molecular Weight 427.70 g/mol
Exact Mass 427.392648576 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,7-dimethyl-5-[[8-methyl-6-(piperidin-2-ylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-2H-quinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9515 95.15%
Caco-2 + 0.5486 54.86%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.6115 61.15%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.7845 78.45%
P-glycoprotein inhibitior - 0.6637 66.37%
P-glycoprotein substrate + 0.7723 77.23%
CYP3A4 substrate + 0.6417 64.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6494 64.94%
CYP3A4 inhibition - 0.9751 97.51%
CYP2C9 inhibition - 0.8994 89.94%
CYP2C19 inhibition - 0.9542 95.42%
CYP2D6 inhibition - 0.6829 68.29%
CYP1A2 inhibition - 0.7517 75.17%
CYP2C8 inhibition - 0.5669 56.69%
CYP inhibitory promiscuity - 0.9810 98.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6945 69.45%
Eye corrosion - 0.9396 93.96%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.6329 63.29%
Skin corrosion - 0.6171 61.71%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7269 72.69%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6529 65.29%
Acute Oral Toxicity (c) III 0.5488 54.88%
Estrogen receptor binding + 0.6532 65.32%
Androgen receptor binding - 0.4871 48.71%
Thyroid receptor binding + 0.5457 54.57%
Glucocorticoid receptor binding + 0.5850 58.50%
Aromatase binding + 0.5830 58.30%
PPAR gamma + 0.5376 53.76%
Honey bee toxicity - 0.8032 80.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7850 78.50%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL238 Q01959 Dopamine transporter 96.15% 95.88%
CHEMBL228 P31645 Serotonin transporter 95.88% 95.51%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.66% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.19% 97.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 90.45% 90.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.12% 99.18%
CHEMBL217 P14416 Dopamine D2 receptor 88.48% 95.62%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.09% 98.99%
CHEMBL226 P30542 Adenosine A1 receptor 86.74% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.55% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.26% 95.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.90% 96.03%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.53% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.84% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.51% 91.03%
CHEMBL5747 Q92793 CREB-binding protein 83.29% 95.12%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 83.02% 95.61%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.95% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.45% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.41% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.20% 100.00%
CHEMBL3837 P07711 Cathepsin L 80.99% 96.61%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.24% 89.50%
CHEMBL3438 Q05513 Protein kinase C zeta 80.02% 88.48%

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.
Huperzia miyoshiana

Cross-Links

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PubChem 74951602
LOTUS LTS0110490
wikiData Q105310219