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(1S,2R,5R,6R,14S,16R)-5-[(2S)-4-[(3S,4R)-1,3-dimethylpiperidin-4-yl]butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-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 8587e621-ad30-41db-8dd0-80f9338dd512
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name (1S,2R,5R,6R,14S,16R)-5-[(2S)-4-[(3S,4R)-1,3-dimethylpiperidin-4-yl]butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine
SMILES (Canonical) CC1CN(CCC1CCC(C)C2CCC3C2(CC=C4C35CCC6(O5)CC(C=CC6=C4)N(C)C)C)C
SMILES (Isomeric) C[C@@H]1CN(CC[C@H]1CC[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC=C4[C@]35CC[C@@]6(O5)C[C@@H](C=CC6=C4)N(C)C)C)C
InChI InChI=1S/C32H50N2O/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/h9-10,13,19,22-24,27-29H,7-8,11-12,14-18,20-21H2,1-6H3/t22-,23+,24+,27+,28+,29+,30+,31+,32+/m0/s1
InChI Key VLDPMNNSRDPUBG-IINGSRCSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50N2O
Molecular Weight 478.80 g/mol
Exact Mass 478.392314223 g/mol
Topological Polar Surface Area (TPSA) 15.70 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.47
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 (1S,2R,5R,6R,14S,16R)-5-[(2S)-4-[(3S,4R)-1,3-dimethylpiperidin-4-yl]butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-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 - 0.5476 54.76%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4870 48.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.7242 72.42%
P-glycoprotein substrate + 0.8067 80.67%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 0.6221 62.21%
CYP2D6 substrate + 0.4245 42.45%
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 + 0.4551 45.51%
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 - 0.9695 96.95%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.8118 81.18%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8596 85.96%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5480 54.80%
skin sensitisation - 0.7786 77.86%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9427 94.27%
Acute Oral Toxicity (c) III 0.6385 63.85%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.7338 73.38%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.6120 61.20%
PPAR gamma + 0.5215 52.15%
Honey bee toxicity - 0.7462 74.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
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 99.28% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.47% 90.08%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 93.73% 98.46%
CHEMBL325 Q13547 Histone deacetylase 1 93.42% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.04% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.67% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 89.38% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.54% 93.99%
CHEMBL3837 P07711 Cathepsin L 87.90% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 87.65% 98.10%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.50% 95.34%
CHEMBL233 P35372 Mu opioid receptor 87.42% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.25% 97.09%
CHEMBL274 P51681 C-C chemokine receptor type 5 85.81% 98.77%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.41% 98.33%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.30% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.09% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.07% 98.05%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.03% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.60% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.19% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.80% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.01% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 81.91% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.77% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.72% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.91% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.71% 94.50%
CHEMBL2337 P48067 Glycine transporter 1 80.67% 95.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.29% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.18% 88.56%

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 163195641
LOTUS LTS0096508
wikiData Q105288314