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7-Tert-butyl-16-(hydroxymethyl)-4,12-dimethyl-13-propan-2-yl-1,12,15-triazatetracyclo[16.2.1.08,20.011,19]henicosa-3,8(20),9,11(19),18(21)-pentaen-14-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 c5869f83-689c-42fe-b851-d43fac6d53c3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name 7-tert-butyl-16-(hydroxymethyl)-4,12-dimethyl-13-propan-2-yl-1,12,15-triazatetracyclo[16.2.1.08,20.011,19]henicosa-3,8(20),9,11(19),18(21)-pentaen-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H41N3O2/c1-17(2)25-27(33)29-20(16-32)14-19-15-31-13-12-18(3)8-10-22(28(4,5)6)21-9-11-23(30(25)7)24(19)26(21)31/h9,11-12,15,17,20,22,25,32H,8,10,13-14,16H2,1-7H3,(H,29,33)
InChI Key WCIQDSKJGCJFDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H41N3O2
Molecular Weight 451.60 g/mol
Exact Mass 451.31987756 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Tert-butyl-16-(hydroxymethyl)-4,12-dimethyl-13-propan-2-yl-1,12,15-triazatetracyclo[16.2.1.08,20.011,19]henicosa-3,8(20),9,11(19),18(21)-pentaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9821 98.21%
Caco-2 - 0.5522 55.22%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4258 42.58%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.8245 82.45%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9711 97.11%
P-glycoprotein inhibitior + 0.6696 66.96%
P-glycoprotein substrate + 0.6689 66.89%
CYP3A4 substrate + 0.6622 66.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7780 77.80%
CYP3A4 inhibition + 0.6405 64.05%
CYP2C9 inhibition - 0.6898 68.98%
CYP2C19 inhibition - 0.7469 74.69%
CYP2D6 inhibition - 0.8248 82.48%
CYP1A2 inhibition - 0.7201 72.01%
CYP2C8 inhibition + 0.4692 46.92%
CYP inhibitory promiscuity - 0.8497 84.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6278 62.78%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9778 97.78%
Skin irritation - 0.7547 75.47%
Skin corrosion - 0.9021 90.21%
Ames mutagenesis + 0.5930 59.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7767 77.67%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7015 70.15%
Acute Oral Toxicity (c) III 0.5901 59.01%
Estrogen receptor binding + 0.6961 69.61%
Androgen receptor binding + 0.6258 62.58%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding + 0.7807 78.07%
Aromatase binding + 0.6556 65.56%
PPAR gamma + 0.8194 81.94%
Honey bee toxicity - 0.8378 83.78%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9434 94.34%

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 99.26% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.99% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.66% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.42% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.32% 90.08%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.90% 87.16%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.82% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 91.61% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.16% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.63% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.38% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.18% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.47% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.40% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.79% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.63% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.76% 89.62%
CHEMBL3384 Q16512 Protein kinase N1 84.66% 80.71%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.86% 97.23%
CHEMBL1937 Q92769 Histone deacetylase 2 83.40% 94.75%
CHEMBL5028 O14672 ADAM10 83.36% 97.50%
CHEMBL1907 P15144 Aminopeptidase N 83.13% 93.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.94% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.32% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.05% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.92% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 80.34% 98.03%

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 72729871
LOTUS LTS0164905
wikiData Q105301794