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11-Hydroxy-16-oxa-4,14,22-triazahexacyclo[15.6.1.02,6.07,15.08,13.021,24]tetracosa-1(23),7(15),8(13),9,11,17,19,21(24)-octaene-3,5-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 99fbce1d-7324-4f48-a631-da3d8b77add0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 11-hydroxy-16-oxa-4,14,22-triazahexacyclo[15.6.1.02,6.07,15.08,13.021,24]tetracosa-1(23),7(15),8(13),9,11,17,19,21(24)-octaene-3,5-dione
SMILES (Canonical) C1=CC2=C3C(=C1)OC4=C(C5C(C3=CN2)C(=O)NC5=O)C6=C(N4)C=C(C=C6)O
SMILES (Isomeric) C1=CC2=C3C(=C1)OC4=C(C5C(C3=CN2)C(=O)NC5=O)C6=C(N4)C=C(C=C6)O
InChI InChI=1S/C20H13N3O4/c24-8-4-5-9-12(6-8)22-20-16(9)17-15(18(25)23-19(17)26)10-7-21-11-2-1-3-13(27-20)14(10)11/h1-7,15,17,21-22,24H,(H,23,25,26)
InChI Key VLBHCPDDRYCSDJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H13N3O4
Molecular Weight 359.30 g/mol
Exact Mass 359.09060590 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-Hydroxy-16-oxa-4,14,22-triazahexacyclo[15.6.1.02,6.07,15.08,13.021,24]tetracosa-1(23),7(15),8(13),9,11,17,19,21(24)-octaene-3,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9737 97.37%
Caco-2 - 0.7536 75.36%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.6297 62.97%
P-glycoprotein substrate - 0.6009 60.09%
CYP3A4 substrate + 0.6424 64.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition - 0.8098 80.98%
CYP2C9 inhibition - 0.7773 77.73%
CYP2C19 inhibition - 0.8973 89.73%
CYP2D6 inhibition - 0.8069 80.69%
CYP1A2 inhibition + 0.7463 74.63%
CYP2C8 inhibition + 0.7971 79.71%
CYP inhibitory promiscuity - 0.7543 75.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5418 54.18%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8697 86.97%
Skin corrosion - 0.9757 97.57%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5961 59.61%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9269 92.69%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.7931 79.31%
Acute Oral Toxicity (c) III 0.5459 54.59%
Estrogen receptor binding + 0.6194 61.94%
Androgen receptor binding + 0.8518 85.18%
Thyroid receptor binding - 0.4926 49.26%
Glucocorticoid receptor binding + 0.7000 70.00%
Aromatase binding + 0.5218 52.18%
PPAR gamma + 0.8529 85.29%
Honey bee toxicity - 0.8007 80.07%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.4218 42.18%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.25% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.95% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.71% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.92% 95.56%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 90.68% 93.24%
CHEMBL2535 P11166 Glucose transporter 90.16% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.00% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.78% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.76% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.36% 94.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.83% 89.44%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.33% 91.71%
CHEMBL4530 P00488 Coagulation factor XIII 84.45% 96.00%
CHEMBL217 P14416 Dopamine D2 receptor 84.42% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.01% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.88% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 82.96% 94.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.63% 94.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.52% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.23% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.62% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.53% 86.33%

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 139585943
LOTUS LTS0038786
wikiData Q77495307