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5-(3,7-Dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione

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 af32b3f5-b671-4924-bd5f-5a022874a416
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-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H39N3O3/c1-8-27(6,13-9-10-16(2)3)20-11-12-21-22-19(25(32)29-23(20)22)14-18(15-31)28-26(33)24(17(4)5)30(21)7/h8,10-12,17-19,24,31H,1,9,13-15H2,2-7H3,(H,28,33)(H,29,32)
InChI Key VMRJSCCTMLTVII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H39N3O3
Molecular Weight 453.60 g/mol
Exact Mass 453.29914211 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 4
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-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9577 95.77%
Caco-2 - 0.6449 64.49%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5598 55.98%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8879 88.79%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8722 87.22%
P-glycoprotein inhibitior + 0.6338 63.38%
P-glycoprotein substrate + 0.6593 65.93%
CYP3A4 substrate + 0.6394 63.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7366 73.66%
CYP3A4 inhibition + 0.5681 56.81%
CYP2C9 inhibition - 0.6526 65.26%
CYP2C19 inhibition - 0.7152 71.52%
CYP2D6 inhibition - 0.8324 83.24%
CYP1A2 inhibition - 0.6812 68.12%
CYP2C8 inhibition - 0.5588 55.88%
CYP inhibitory promiscuity - 0.8118 81.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6492 64.92%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9709 97.09%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9076 90.76%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6767 67.67%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5647 56.47%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8287 82.87%
Acute Oral Toxicity (c) III 0.5842 58.42%
Estrogen receptor binding + 0.6879 68.79%
Androgen receptor binding + 0.7229 72.29%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding + 0.6681 66.81%
Aromatase binding + 0.5770 57.70%
PPAR gamma + 0.7128 71.28%
Honey bee toxicity - 0.7526 75.26%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9677 96.77%

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 97.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.52% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 97.08% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.35% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 94.01% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 93.74% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.79% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.87% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.94% 89.34%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.50% 91.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.20% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.76% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 85.68% 98.03%
CHEMBL228 P31645 Serotonin transporter 85.46% 95.51%
CHEMBL4208 P20618 Proteasome component C5 84.74% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.59% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.46% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.98% 89.67%
CHEMBL3384 Q16512 Protein kinase N1 83.52% 80.71%
CHEMBL255 P29275 Adenosine A2b receptor 82.92% 98.59%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.61% 91.24%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.44% 93.40%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.31% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.91% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.44% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 75077006
LOTUS LTS0144062
wikiData Q104199599