Methyl 7-ethyl-2-oxa-14-azaheptacyclo[9.7.2.01,12.04,8.04,16.07,14.08,12]icosane-10-carboxylate

Details

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Internal ID 7c1d44b5-3ae1-4c16-a27a-0187edaa58c8
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name methyl 7-ethyl-2-oxa-14-azaheptacyclo[9.7.2.01,12.04,8.04,16.07,14.08,12]icosane-10-carboxylate
SMILES (Canonical) CCC12CCC34C15CC(C6C57CN2CC3CCC7(CC6)OC4)C(=O)OC
SMILES (Isomeric) CCC12CCC34C15CC(C6C57CN2CC3CCC7(CC6)OC4)C(=O)OC
InChI InChI=1S/C22H31NO3/c1-3-19-9-8-18-13-26-20-6-4-14(18)11-23(19)12-21(20)16(5-7-20)15(17(24)25-2)10-22(18,19)21/h14-16H,3-13H2,1-2H3
InChI Key GUZFWJSFDMIBBS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31NO3
Molecular Weight 357.50 g/mol
Exact Mass 357.23039385 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 7-ethyl-2-oxa-14-azaheptacyclo[9.7.2.01,12.04,8.04,16.07,14.08,12]icosane-10-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9665 96.65%
Caco-2 + 0.7039 70.39%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4813 48.13%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7592 75.92%
P-glycoprotein inhibitior - 0.8836 88.36%
P-glycoprotein substrate - 0.5115 51.15%
CYP3A4 substrate + 0.7000 70.00%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.6890 68.90%
CYP3A4 inhibition - 0.7116 71.16%
CYP2C9 inhibition - 0.8663 86.63%
CYP2C19 inhibition - 0.8564 85.64%
CYP2D6 inhibition - 0.8005 80.05%
CYP1A2 inhibition - 0.7482 74.82%
CYP2C8 inhibition - 0.6208 62.08%
CYP inhibitory promiscuity - 0.8066 80.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8319 83.19%
Skin irritation - 0.8434 84.34%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4207 42.07%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6386 63.86%
skin sensitisation - 0.8036 80.36%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6559 65.59%
Acute Oral Toxicity (c) III 0.6552 65.52%
Estrogen receptor binding + 0.7416 74.16%
Androgen receptor binding + 0.7908 79.08%
Thyroid receptor binding - 0.5118 51.18%
Glucocorticoid receptor binding + 0.6489 64.89%
Aromatase binding + 0.6855 68.55%
PPAR gamma + 0.5671 56.71%
Honey bee toxicity - 0.8035 80.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.5407 54.07%

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 98.82% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.88% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.98% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.61% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.19% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.17% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.13% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.85% 98.95%
CHEMBL233 P35372 Mu opioid receptor 86.15% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 85.03% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.03% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.51% 82.69%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.10% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.89% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.72% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.55% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.56% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.52% 97.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.26% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.16% 95.50%

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.
Daphniphyllum paxianum

Cross-Links

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PubChem 163026768
LOTUS LTS0200850
wikiData Q105020847