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5-(3,7-Dimethylocta-2,6-dienyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-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 b414c9ef-7ecb-47d5-8e45-24ca4bbd75d5
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 5-(3,7-dimethylocta-2,6-dienyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES (Canonical) CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)CC=C(C)CCC=C(C)C)CO
SMILES (Isomeric) CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)CC=C(C)CCC=C(C)C)CO
InChI InChI=1S/C27H39N3O2/c1-17(2)8-7-9-19(5)10-11-20-12-13-23-24-21(15-28-25(20)24)14-22(16-31)29-27(32)26(18(3)4)30(23)6/h8,10,12-13,15,18,22,26,28,31H,7,9,11,14,16H2,1-6H3,(H,29,32)
InChI Key DJJIOAVFYUVXOF-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) 68.40 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-(3,7-Dimethylocta-2,6-dienyl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9879 98.79%
Caco-2 - 0.5599 55.99%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5103 51.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8888 88.88%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.7680 76.80%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9841 98.41%
P-glycoprotein inhibitior + 0.7253 72.53%
P-glycoprotein substrate + 0.6201 62.01%
CYP3A4 substrate + 0.6313 63.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7418 74.18%
CYP3A4 inhibition + 0.5465 54.65%
CYP2C9 inhibition - 0.6619 66.19%
CYP2C19 inhibition - 0.7527 75.27%
CYP2D6 inhibition - 0.8420 84.20%
CYP1A2 inhibition - 0.6892 68.92%
CYP2C8 inhibition - 0.7068 70.68%
CYP inhibitory promiscuity - 0.7252 72.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6622 66.22%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9863 98.63%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis + 0.5236 52.36%
Human Ether-a-go-go-Related Gene inhibition + 0.8872 88.72%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6944 69.44%
skin sensitisation - 0.8587 85.87%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8597 85.97%
Acute Oral Toxicity (c) III 0.6144 61.44%
Estrogen receptor binding + 0.7021 70.21%
Androgen receptor binding + 0.5546 55.46%
Thyroid receptor binding + 0.6104 61.04%
Glucocorticoid receptor binding + 0.6893 68.93%
Aromatase binding + 0.6251 62.51%
PPAR gamma + 0.7376 73.76%
Honey bee toxicity - 0.7050 70.50%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.39% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.25% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 95.18% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.27% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.37% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.35% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.22% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 90.81% 98.59%
CHEMBL299 P17252 Protein kinase C alpha 90.56% 98.03%
CHEMBL1951 P21397 Monoamine oxidase A 90.34% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.15% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.07% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 89.33% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.92% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.48% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.24% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.26% 90.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.54% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.88% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.24% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.49% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.01% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.42% 89.00%

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 85141583
LOTUS LTS0142827
wikiData Q103818444