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5,7,17,19-Tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,13,15(23),16(20),21-heptaene

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 7ab3850e-1110-4756-9ff7-5c940e38437b
Taxonomy Organoheterocyclic compounds > Tetrahydroisoquinolines
IUPAC Name 5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,13,15(23),16(20),21-heptaene
SMILES (Canonical) C1C[N+]2=CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
SMILES (Isomeric) C1C[N+]2=CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
InChI InChI=1S/C19H16NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-8,15H,3-5,9-10H2/q+1
InChI Key VWCULCMFJSVNCB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H16NO4+
Molecular Weight 322.30 g/mol
Exact Mass 322.10793299 g/mol
Topological Polar Surface Area (TPSA) 39.90 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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RefChem:908093
5,7,17,19-tetraoxa-13-azoniahexacyclo(11.11.0.02,10.04,8.015,23.016,20)tetracosa-2,4(8),9,13,15(23),16(20),21-heptaene
CHEMBL4224808
SCHEMBL30162813
NS00094096

2D Structure

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2D Structure of 5,7,17,19-Tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,13,15(23),16(20),21-heptaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8324 83.24%
Caco-2 + 0.8329 83.29%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6847 68.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7619 76.19%
P-glycoprotein inhibitior + 0.5857 58.57%
P-glycoprotein substrate - 0.8696 86.96%
CYP3A4 substrate + 0.5289 52.89%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7448 74.48%
CYP3A4 inhibition + 0.5225 52.25%
CYP2C9 inhibition - 0.8778 87.78%
CYP2C19 inhibition - 0.7273 72.73%
CYP2D6 inhibition + 0.7039 70.39%
CYP1A2 inhibition + 0.7927 79.27%
CYP2C8 inhibition - 0.6847 68.47%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5678 56.78%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.9092 90.92%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7343 73.43%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8446 84.46%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7014 70.14%
Acute Oral Toxicity (c) III 0.6515 65.15%
Estrogen receptor binding + 0.9157 91.57%
Androgen receptor binding + 0.6683 66.83%
Thyroid receptor binding + 0.6950 69.50%
Glucocorticoid receptor binding + 0.6385 63.85%
Aromatase binding + 0.6369 63.69%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.8055 80.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8369 83.69%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.23% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.87% 91.11%
CHEMBL2039 P27338 Monoamine oxidase B 94.84% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.08% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.99% 93.40%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 92.44% 82.67%
CHEMBL261 P00915 Carbonic anhydrase I 92.01% 96.76%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 88.84% 81.29%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.85% 80.96%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.65% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.96% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.53% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.26% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.25% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.74% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.46% 95.89%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.27% 83.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.65% 86.33%
CHEMBL3438 Q05513 Protein kinase C zeta 80.64% 88.48%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.09% 95.89%

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.
Fumaria indica

Cross-Links

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PubChem 101902413
LOTUS LTS0063884
wikiData Q105298006