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3-Hydroxy-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-10,14-diene-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 0403d62c-dd88-4862-85c8-ff3aea08c665
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
IUPAC Name 3-hydroxy-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-10,14-diene-24,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H35N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h8,10,14-18,32H,5-7,9,11-13H2,1-4H3,(H,27,30)
InChI Key HTQGTRLGARDIGF-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H35N3O5
Molecular Weight 469.60 g/mol
Exact Mass 469.25767123 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-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-10,14-diene-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 + 0.7036 70.36%
Caco-2 - 0.7660 76.60%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4244 42.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7386 73.86%
P-glycoprotein inhibitior - 0.4871 48.71%
P-glycoprotein substrate + 0.6368 63.68%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.9094 90.94%
CYP2C9 inhibition - 0.8072 80.72%
CYP2C19 inhibition - 0.7409 74.09%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.8779 87.79%
CYP2C8 inhibition + 0.4849 48.49%
CYP inhibitory promiscuity - 0.9642 96.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4864 48.64%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9662 96.62%
Skin irritation - 0.7607 76.07%
Skin corrosion - 0.9140 91.40%
Ames mutagenesis - 0.5260 52.60%
Human Ether-a-go-go-Related Gene inhibition - 0.4691 46.91%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5145 51.45%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) III 0.6024 60.24%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.7310 73.10%
Thyroid receptor binding + 0.6276 62.76%
Glucocorticoid receptor binding + 0.7697 76.97%
Aromatase binding + 0.7113 71.13%
PPAR gamma + 0.6022 60.22%
Honey bee toxicity - 0.7416 74.16%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8047 80.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.58% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.15% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.42% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.95% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.94% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.74% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 89.50% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 89.43% 95.92%
CHEMBL3012 Q13946 Phosphodiesterase 7A 88.57% 99.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.87% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.37% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.89% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.88% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.49% 99.23%
CHEMBL1871 P10275 Androgen Receptor 84.62% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.56% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.61% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.60% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.30% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.99% 94.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.82% 94.78%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.00% 97.28%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163187328
LOTUS LTS0157675
wikiData Q104168386