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name Structure Reference Source Properties Activities Metabolism

16,17-dimethoxy-5,7-dioxa-1λ⁵-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium

AlkaPlorer ID: AK380047

Synonym: None

IUPAC Name: 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene

Structure

SMILES: COC1=CC2=C(C=C1OC)C1=CC3=C(C=[N+]1CC2)C1=C(C=C3)OCO1

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InChI: InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

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InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Sinomenium acutum Sinomenium Menispermaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 336.3670000000001

TPSA？: 40.8

MolLogP？: 3.096300000000001

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Potency 39810.7 nM None
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 1990.5 nM None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 19952.6 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3F Potency 35481.3 nM None
Homo sapiens DNA polymerase beta Potency 39810.7 nM None
Homo sapiens DNA polymerase eta Potency 35481.3 nM None
Homo sapiens DNA polymerase iota Potency 14125.4 nM None
Homo sapiens Flap endonuclease 1 Potency 19952.6 nM None
Homo sapiens Geminin Potency 326.4 nM None
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 63095.7 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 19952.6 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 39810.7 nM None
Homo sapiens HaCaT Activity nan None 10.1016/j.bmc.2019.115093
Homo sapiens HaCaT Inhibition nan % 10.1016/j.bmc.2019.115093
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 70794.6 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 31622.8 nM None
Homo sapiens Lysine-specific histone demethylase 1 IC50 140.0 nM 10.1016/j.ejmech.2021.113254
Homo sapiens Lysine-specific histone demethylase 1 IC50 140.0 nM 10.1016/j.ejmech.2021.113501
Homo sapiens Lysine-specific histone demethylase 1 IC50 140.0 nM 10.1016/j.ejmech.2022.114143
Homo sapiens Lysine-specific histone demethylase 1 IC50 140.0 nM 10.1016/j.ejmech.2022.114564
Homo sapiens Lysine-specific histone demethylase 1 IC50 140.0 nM 10.1021/acs.jmedchem.0c02176
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 28183.8 nM None
Homo sapiens Microtubule-associated protein tau Potency 15848.9 nM None
Homo sapiens Monoamine oxidase A Inhibition 30.0 % 10.1021/acs.jmedchem.0c02176
Homo sapiens Monoamine oxidase A Inhibition 70.0 % 10.1016/j.ejmech.2022.114143
Homo sapiens Monoamine oxidase B Inhibition 30.0 % 10.1021/acs.jmedchem.0c02176
Homo sapiens Monoamine oxidase B Inhibition 40.0 % 10.1016/j.ejmech.2022.114143
Homo sapiens Muscleblind-like protein 1 Potency 10000.0 nM None
Homo sapiens Neuropeptide S receptor Potency 12589.3 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 50118.7 nM None
Homo sapiens Prelamin-A/C Potency 10000.0 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 112201.8 nM None
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 125892.5 nM None
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 8436.8 nM None
Homo sapiens SUMO-activating enzyme IC50 4170.0 nM None
Homo sapiens SUMO-activating enzyme IC50 8680.0 nM None
Homo sapiens Survival motor neuron protein Potency 14125.4 nM None
Homo sapiens Tumor susceptibility gene 101 protein Potency 12981.9 nM None
Homo sapiens Tumor susceptibility gene 101 protein Potency 56234.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18356.4 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 25118.9 nM None
Human herpesvirus 8 ORF 73 AC50 20451.0 nM None
Mus musculus C2C12 Activity nan None 10.1016/j.bmcl.2017.02.003
Oncorhynchus gorbuscha Salmon testes DNA AC50 32234.0 nM None
Photinus pyralis Luciferin 4-monooxygenase Potency 16944.1 nM None
Plasmodium falciparum Plasmodium falciparum Potency 147.2 nM None
Plasmodium falciparum Plasmodium falciparum Potency 1041.8 nM None
None Unchecked Potency 11582.1 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011692 COc1cc2c(cc1OC)[C@@H]1Cc3ccc4c(c3CN1CC2)OCO4>>COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 RXN-20168