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9,9,16,16-Tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-2,10,14-triene-24,26-dione

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 a8bb712b-8d0e-4143-a082-6177017f1849
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
IUPAC Name 9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-2,10,14-triene-24,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H33N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h8,10,12,14-15,17-19H,5-7,9,11,13H2,1-4H3,(H,27,30)
InChI Key ORSYLCGWTGPFIU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33N3O4
Molecular Weight 451.60 g/mol
Exact Mass 451.24710654 g/mol
Topological Polar Surface Area (TPSA) 87.40 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,9,16,16-Tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-2,10,14-triene-24,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8896 88.96%
Caco-2 - 0.7368 73.68%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7400 74.00%
P-glycoprotein inhibitior - 0.4364 43.64%
P-glycoprotein substrate + 0.6374 63.74%
CYP3A4 substrate + 0.6754 67.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.9271 92.71%
CYP2C9 inhibition - 0.7647 76.47%
CYP2C19 inhibition - 0.7217 72.17%
CYP2D6 inhibition - 0.8854 88.54%
CYP1A2 inhibition - 0.8228 82.28%
CYP2C8 inhibition + 0.4700 47.00%
CYP inhibitory promiscuity - 0.9104 91.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.4798 47.98%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9703 97.03%
Skin irritation - 0.7549 75.49%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3847 38.47%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8256 82.56%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6644 66.44%
Acute Oral Toxicity (c) III 0.5986 59.86%
Estrogen receptor binding + 0.7241 72.41%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.6618 66.18%
Glucocorticoid receptor binding + 0.7275 72.75%
Aromatase binding + 0.6474 64.74%
PPAR gamma + 0.5645 56.45%
Honey bee toxicity - 0.7310 73.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9421 94.21%

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
CHEMBL2581 P07339 Cathepsin D 97.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.74% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.21% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.49% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.68% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.03% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 90.00% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.06% 91.11%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.50% 90.24%
CHEMBL3012 Q13946 Phosphodiesterase 7A 88.21% 99.29%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.74% 94.78%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.52% 94.66%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.70% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.81% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.66% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.62% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.12% 94.80%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.67% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.63% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.27% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.77% 95.89%
CHEMBL1871 P10275 Androgen Receptor 80.94% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.19% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.02% 96.77%

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 163192500
LOTUS LTS0004787
wikiData Q104193678