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14-Bromo-6,11,15-trimethyl-3-propan-2-yl-12-oxa-10-azatetracyclo[7.7.1.02,6.013,17]heptadeca-1(17),9,13,15-tetraen-8-one

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 31579922-eda2-423c-887d-0485e955be8e
Taxonomy Organoheterocyclic compounds > Benzoxazines
IUPAC Name 14-bromo-6,11,15-trimethyl-3-propan-2-yl-12-oxa-10-azatetracyclo[7.7.1.02,6.013,17]heptadeca-1(17),9,13,15-tetraen-8-one
SMILES (Canonical) CC1N=C2C(=O)CC3(CCC(C3C4=C2C(=C(C(=C4)C)Br)O1)C(C)C)C
SMILES (Isomeric) CC1N=C2C(=O)CC3(CCC(C3C4=C2C(=C(C(=C4)C)Br)O1)C(C)C)C
InChI InChI=1S/C21H26BrNO2/c1-10(2)13-6-7-21(5)9-15(24)19-16-14(17(13)21)8-11(3)18(22)20(16)25-12(4)23-19/h8,10,12-13,17H,6-7,9H2,1-5H3
InChI Key GZVNTXSTGFGYHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26BrNO2
Molecular Weight 404.30 g/mol
Exact Mass 403.11469 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-Bromo-6,11,15-trimethyl-3-propan-2-yl-12-oxa-10-azatetracyclo[7.7.1.02,6.013,17]heptadeca-1(17),9,13,15-tetraen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.7669 76.69%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5751 57.51%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6486 64.86%
P-glycoprotein inhibitior - 0.6024 60.24%
P-glycoprotein substrate - 0.6561 65.61%
CYP3A4 substrate + 0.6503 65.03%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition - 0.9429 94.29%
CYP2C9 inhibition - 0.5559 55.59%
CYP2C19 inhibition + 0.6429 64.29%
CYP2D6 inhibition - 0.8748 87.48%
CYP1A2 inhibition - 0.5618 56.18%
CYP2C8 inhibition - 0.5957 59.57%
CYP inhibitory promiscuity - 0.6420 64.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7348 73.48%
Carcinogenicity (trinary) Non-required 0.5701 57.01%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8579 85.79%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5140 51.40%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5070 50.70%
skin sensitisation - 0.7257 72.57%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6336 63.36%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding - 0.5663 56.63%
Androgen receptor binding + 0.7787 77.87%
Thyroid receptor binding + 0.7094 70.94%
Glucocorticoid receptor binding + 0.8018 80.18%
Aromatase binding - 0.5098 50.98%
PPAR gamma + 0.6204 62.04%
Honey bee toxicity - 0.7430 74.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9625 96.25%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.65% 93.40%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.10% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 93.37% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.77% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.65% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.04% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.57% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.43% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.39% 96.21%
CHEMBL259 P32245 Melanocortin receptor 4 89.18% 95.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.90% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.93% 99.15%
CHEMBL325 Q13547 Histone deacetylase 1 85.20% 95.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.08% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.76% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.15% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.80% 94.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.24% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.21% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.77% 93.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.37% 95.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.98% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.56% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.44% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.42% 90.08%

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 85141130
LOTUS LTS0115114
wikiData Q105024664