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12,12-Dimethyl-8-(3-methylbut-2-enyl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tetraen-23-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 de4fad38-e400-442b-b289-d308392fc999
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 12,12-dimethyl-8-(3-methylbut-2-enyl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tetraen-23-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H35N3O/c1-17(2)10-11-18-8-7-9-19-20-14-26-16-30-13-6-5-12-27(30,24(31)29-26)15-21(26)25(3,4)23(20)28-22(18)19/h7-10,21,28H,5-6,11-16H2,1-4H3,(H,29,31)
InChI Key HUWKBOGWFSCPBJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35N3O
Molecular Weight 417.60 g/mol
Exact Mass 417.278012748 g/mol
Topological Polar Surface Area (TPSA) 48.10 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 2
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 12,12-Dimethyl-8-(3-methylbut-2-enyl)-10,20,22-triazahexacyclo[13.6.2.01,13.03,11.04,9.015,20]tricosa-3(11),4,6,8-tetraen-23-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.6557 65.57%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4728 47.28%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.6279 62.79%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9609 96.09%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.6965 69.65%
CYP3A4 substrate + 0.6751 67.51%
CYP2C9 substrate - 0.8135 81.35%
CYP2D6 substrate + 0.3495 34.95%
CYP3A4 inhibition + 0.5061 50.61%
CYP2C9 inhibition - 0.6507 65.07%
CYP2C19 inhibition - 0.7018 70.18%
CYP2D6 inhibition + 0.5354 53.54%
CYP1A2 inhibition - 0.6907 69.07%
CYP2C8 inhibition - 0.6294 62.94%
CYP inhibitory promiscuity + 0.6137 61.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6737 67.37%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9834 98.34%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.9107 91.07%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9293 92.93%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8478 84.78%
Acute Oral Toxicity (c) III 0.6046 60.46%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.6993 69.93%
Thyroid receptor binding + 0.7075 70.75%
Glucocorticoid receptor binding + 0.6881 68.81%
Aromatase binding + 0.7289 72.89%
PPAR gamma + 0.6896 68.96%
Honey bee toxicity - 0.7924 79.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9135 91.35%

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 98.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.44% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.28% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.59% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.32% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 91.98% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 91.60% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.47% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.27% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.89% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.32% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.59% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.46% 93.40%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.37% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 86.00% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.56% 91.71%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.48% 95.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.43% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.57% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.97% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.40% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.17% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.84% 86.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.39% 95.56%

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 163063561
LOTUS LTS0265939
wikiData Q104168420