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methyl (1R,13S,14S,16R,19S)-14-ethyl-16-oxido-9-oxo-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate

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 c248f6aa-ff92-49ca-8331-eecc4ae03d06
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name methyl (1R,13S,14S,16R,19S)-14-ethyl-16-oxido-9-oxo-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10,12(21)-pentaene-10-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H24N2O4/c1-3-13-12-25(28)9-8-23-17-6-4-5-7-18(17)24-20(23)15(14(13)11-19(23)25)10-16(21(24)26)22(27)29-2/h4-7,10,13-14,19H,3,8-9,11-12H2,1-2H3/t13-,14+,19+,23-,25-/m1/s1
InChI Key LSJSPFHZCPVBCN-MYSSXBSUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H24N2O4
Molecular Weight 392.40 g/mol
Exact Mass 392.17360725 g/mol
Topological Polar Surface Area (TPSA) 64.70 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 5
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 (1R,13S,14S,16R,19S)-14-ethyl-16-oxido-9-oxo-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10,12(21)-pentaene-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 + 0.5868 58.68%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5208 52.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7383 73.83%
P-glycoprotein inhibitior + 0.5718 57.18%
P-glycoprotein substrate + 0.5406 54.06%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate - 0.5892 58.92%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.6477 64.77%
CYP2C9 inhibition - 0.7373 73.73%
CYP2C19 inhibition - 0.7131 71.31%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.8402 84.02%
CYP2C8 inhibition + 0.7954 79.54%
CYP inhibitory promiscuity - 0.7257 72.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9847 98.47%
Skin irritation - 0.7956 79.56%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7065 70.65%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5190 51.90%
skin sensitisation - 0.8613 86.13%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8506 85.06%
Acute Oral Toxicity (c) III 0.6246 62.46%
Estrogen receptor binding + 0.5537 55.37%
Androgen receptor binding + 0.6690 66.90%
Thyroid receptor binding - 0.5078 50.78%
Glucocorticoid receptor binding + 0.8086 80.86%
Aromatase binding + 0.5739 57.39%
PPAR gamma + 0.6470 64.70%
Honey bee toxicity - 0.8848 88.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9776 97.76%

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
CHEMBL240 Q12809 HERG 99.80% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.96% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.77% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.29% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.51% 95.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.05% 97.14%
CHEMBL230 P35354 Cyclooxygenase-2 87.14% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.29% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.64% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.12% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.48% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.40% 93.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.47% 95.83%
CHEMBL255 P29275 Adenosine A2b receptor 82.43% 98.59%
CHEMBL5028 O14672 ADAM10 81.84% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.36% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.80% 92.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.12% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.05% 98.75%

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 163191084
LOTUS LTS0227378
wikiData Q105156585