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[4-[2-(4,5-Dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl)ethenyl]-2,4-dimethylcyclohexyl] 3-methyl-2-(methylamino)butanoate

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 17e5e03a-1075-4511-805f-1812246e426e
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines
IUPAC Name [4-[2-(4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl)ethenyl]-2,4-dimethylcyclohexyl] 3-methyl-2-(methylamino)butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42N2O6/c1-19(2)26(33-5)30(37)40-24-15-17-31(4,18-20(24)3)16-14-21-12-13-23-25(27(21)35)32(38,22-10-8-7-9-11-22)28(39-6)29(36)34-23/h7-14,16,19-20,24,26,28,33,35,38H,15,17-18H2,1-6H3,(H,34,36)
InChI Key HXDOHVMCRWLYFS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42N2O6
Molecular Weight 550.70 g/mol
Exact Mass 550.30428706 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[2-(4,5-Dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl)ethenyl]-2,4-dimethylcyclohexyl] 3-methyl-2-(methylamino)butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9087 90.87%
Caco-2 - 0.8002 80.02%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5653 56.53%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8752 87.52%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior + 0.9286 92.86%
P-glycoprotein inhibitior + 0.7772 77.72%
P-glycoprotein substrate + 0.6599 65.99%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition - 0.6566 65.66%
CYP2C9 inhibition - 0.7254 72.54%
CYP2C19 inhibition - 0.6633 66.33%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.7692 76.92%
CYP2C8 inhibition + 0.7218 72.18%
CYP inhibitory promiscuity - 0.8174 81.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6221 62.21%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9473 94.73%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7309 73.09%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5266 52.66%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8756 87.56%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.7435 74.35%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding + 0.6538 65.38%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.7289 72.89%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9844 98.44%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.04% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 96.90% 94.23%
CHEMBL221 P23219 Cyclooxygenase-1 95.24% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.67% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.14% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.40% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.97% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.65% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.77% 92.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.50% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.99% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.98% 96.47%
CHEMBL5028 O14672 ADAM10 87.85% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.09% 95.50%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 85.61% 81.29%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.24% 91.07%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.24% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.71% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 82.60% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.26% 85.30%

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 163064037
LOTUS LTS0207334
wikiData Q104168487