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17-Ethenyl-6-(hydroxymethyl)-14,17-dimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-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 07178870-579e-4dac-909d-2329aae4c636
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 17-ethenyl-6-(hydroxymethyl)-14,17-dimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-tetraen-8-one
SMILES (Canonical) CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1)C(CCC4(C)C=C)(C)C(C)C)CO
SMILES (Isomeric) CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1)C(CCC4(C)C=C)(C)C(C)C)CO
InChI InChI=1S/C27H39N3O2/c1-8-26(6)9-10-27(7,16(4)5)19-12-20-21-17(13-28-24(21)22(19)26)11-18(14-31)29-25(32)23(30-20)15(2)3/h8,12-13,15-16,18,23,28,30-31H,1,9-11,14H2,2-7H3,(H,29,32)
InChI Key KBSSVOTYBPNYFW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H39N3O2
Molecular Weight 437.60 g/mol
Exact Mass 437.30422750 g/mol
Topological Polar Surface Area (TPSA) 77.20 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-Ethenyl-6-(hydroxymethyl)-14,17-dimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-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 + 0.9878 98.78%
Caco-2 - 0.6170 61.70%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5201 52.01%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.7845 78.45%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8695 86.95%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.6645 66.45%
CYP3A4 substrate + 0.6555 65.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8004 80.04%
CYP3A4 inhibition + 0.5472 54.72%
CYP2C9 inhibition - 0.5491 54.91%
CYP2C19 inhibition - 0.5426 54.26%
CYP2D6 inhibition - 0.7960 79.60%
CYP1A2 inhibition - 0.6150 61.50%
CYP2C8 inhibition + 0.5613 56.13%
CYP inhibitory promiscuity + 0.7270 72.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9667 96.67%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3601 36.01%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6603 66.03%
skin sensitisation - 0.8343 83.43%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7251 72.51%
Acute Oral Toxicity (c) III 0.5941 59.41%
Estrogen receptor binding + 0.6452 64.52%
Androgen receptor binding + 0.6184 61.84%
Thyroid receptor binding + 0.7231 72.31%
Glucocorticoid receptor binding + 0.6929 69.29%
Aromatase binding + 0.6782 67.82%
PPAR gamma + 0.7063 70.63%
Honey bee toxicity - 0.6984 69.84%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9578 95.78%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.97% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.63% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.39% 93.03%
CHEMBL2581 P07339 Cathepsin D 95.09% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.49% 89.34%
CHEMBL202 P00374 Dihydrofolate reductase 94.00% 89.92%
CHEMBL236 P41143 Delta opioid receptor 93.70% 99.35%
CHEMBL2996 Q05655 Protein kinase C delta 93.64% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.88% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.80% 88.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.66% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.62% 100.00%
CHEMBL233 P35372 Mu opioid receptor 88.44% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.11% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.95% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.86% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.78% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.26% 90.08%
CHEMBL217 P14416 Dopamine D2 receptor 84.46% 95.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.45% 91.03%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.73% 95.69%
CHEMBL1902 P62942 FK506-binding protein 1A 81.56% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 80.87% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.86% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.57% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.09% 96.21%

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 13876940
LOTUS LTS0023381
wikiData Q105138513