18-Methoxy-13-methyl-11-oxo-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-19-olate

Details

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Internal ID f11b69fb-3c70-48a8-af16-7fdb6d33200d
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 18-methoxy-13-methyl-11-oxo-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-19-olate
SMILES (Canonical) C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)[O-]
SMILES (Isomeric) C[N+]1=C2C3=C(C4=CC5=C(C=C4C2=O)OCO5)C(=C(C=C3C=C1)OC)[O-]
InChI InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3
InChI Key QOWCORXRCGDPJH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H13NO5
Molecular Weight 335.30 g/mol
Exact Mass 335.07937252 g/mol
Topological Polar Surface Area (TPSA) 71.70 Ų
XlogP 3.80
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18-Methoxy-13-methyl-11-oxo-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,12,14,16,18-octaen-19-olate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7377 73.77%
Caco-2 + 0.7623 76.23%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Nucleus 0.3935 39.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9030 90.30%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8598 85.98%
BSEP inhibitior + 0.6712 67.12%
P-glycoprotein inhibitior - 0.5493 54.93%
P-glycoprotein substrate - 0.8008 80.08%
CYP3A4 substrate + 0.5775 57.75%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition + 0.6087 60.87%
CYP2C9 inhibition - 0.8012 80.12%
CYP2C19 inhibition + 0.8243 82.43%
CYP2D6 inhibition + 0.5951 59.51%
CYP1A2 inhibition + 0.9126 91.26%
CYP2C8 inhibition - 0.6553 65.53%
CYP inhibitory promiscuity + 0.9106 91.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4591 45.91%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.7738 77.38%
Skin irritation - 0.8084 80.84%
Skin corrosion - 0.9527 95.27%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7239 72.39%
Micronuclear + 0.7674 76.74%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7239 72.39%
Acute Oral Toxicity (c) III 0.7373 73.73%
Estrogen receptor binding + 0.9451 94.51%
Androgen receptor binding + 0.6120 61.20%
Thyroid receptor binding + 0.7206 72.06%
Glucocorticoid receptor binding + 0.9378 93.78%
Aromatase binding + 0.7974 79.74%
PPAR gamma + 0.8518 85.18%
Honey bee toxicity - 0.8400 84.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7304 73.04%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.13% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.11% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.06% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.62% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.22% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.19% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.33% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.43% 94.45%
CHEMBL240 Q12809 HERG 87.19% 89.76%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.38% 85.30%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.08% 96.21%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.96% 80.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.61% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.86% 96.67%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.57% 96.86%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.25% 92.38%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.02% 80.78%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.96% 82.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.95% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.04% 99.23%

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.
Elsholtzia ciliata
Nandina domestica

Cross-Links

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PubChem 5319999
NPASS NPC282631