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19,19-Dimethyl-13-(2-methylbut-3-en-2-yl)-20-oxa-6,12,14-triazapentacyclo[13.8.0.04,12.06,10.016,21]tricosa-1(15),13,16(21),17,22-pentaene-2,5,11-trione

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 ba30b3aa-d306-4760-bd1c-b3cc0ac9742e
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 19,19-dimethyl-13-(2-methylbut-3-en-2-yl)-20-oxa-6,12,14-triazapentacyclo[13.8.0.04,12.06,10.016,21]tricosa-1(15),13,16(21),17,22-pentaene-2,5,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H29N3O4/c1-6-25(2,3)24-27-21-15(9-10-20-16(21)11-12-26(4,5)33-20)19(30)14-18-22(31)28-13-7-8-17(28)23(32)29(18)24/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3
InChI Key AZQGSTRZXXOHLT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H29N3O4
Molecular Weight 447.50 g/mol
Exact Mass 447.21580641 g/mol
Topological Polar Surface Area (TPSA) 79.30 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19,19-Dimethyl-13-(2-methylbut-3-en-2-yl)-20-oxa-6,12,14-triazapentacyclo[13.8.0.04,12.06,10.016,21]tricosa-1(15),13,16(21),17,22-pentaene-2,5,11-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9828 98.28%
Caco-2 + 0.4897 48.97%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6866 68.66%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6070 60.70%
BSEP inhibitior + 0.9877 98.77%
P-glycoprotein inhibitior + 0.8245 82.45%
P-glycoprotein substrate + 0.6074 60.74%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.5587 55.87%
CYP2C9 inhibition - 0.5817 58.17%
CYP2C19 inhibition - 0.6006 60.06%
CYP2D6 inhibition - 0.8885 88.85%
CYP1A2 inhibition - 0.6608 66.08%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8118 81.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5957 59.57%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9539 95.39%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3655 36.55%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5921 59.21%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.7084 70.84%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.7098 70.98%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.6806 68.06%
Honey bee toxicity - 0.7480 74.80%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9297 92.97%

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 99.33% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.09% 91.49%
CHEMBL1902 P62942 FK506-binding protein 1A 97.09% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.55% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.44% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.06% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.98% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.34% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.62% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.16% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.22% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.92% 92.97%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.52% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.11% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.87% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 85.65% 93.31%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 85.62% 98.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.50% 96.77%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.81% 98.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.49% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.26% 89.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.83% 91.43%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 82.55% 81.29%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.54% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.73% 96.67%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.36% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.33% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.00% 97.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.62% 93.04%

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 163063842
LOTUS LTS0000050
wikiData Q103816588