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Tumonoic acid K

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 c2b492f5-c194-438a-8895-ebca901c1f74
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name methyl (2S)-1-[(E)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
SMILES (Canonical) CC=CCCCCC(=O)C(C)C(=O)N1CCCC1C(=O)OC
SMILES (Isomeric) C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@H]1C(=O)OC
InChI InChI=1S/C17H27NO4/c1-4-5-6-7-8-11-15(19)13(2)16(20)18-12-9-10-14(18)17(21)22-3/h4-5,13-14H,6-12H2,1-3H3/b5-4+/t13?,14-/m0/s1
InChI Key DOXJLUOLFLRQHW-FNWUMVNLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H27NO4
Molecular Weight 309.40 g/mol
Exact Mass 309.19400834 g/mol
Topological Polar Surface Area (TPSA) 63.70 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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RefChem:192506
CHEBI:218602
methyl (2S)-1-[(E)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate

2D Structure

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2D Structure of Tumonoic acid K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7767 77.67%
Caco-2 + 0.6634 66.34%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7180 71.80%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6121 61.21%
P-glycoprotein inhibitior - 0.5967 59.67%
P-glycoprotein substrate - 0.5594 55.94%
CYP3A4 substrate + 0.5635 56.35%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8839 88.39%
CYP2C19 inhibition - 0.6868 68.68%
CYP2D6 inhibition - 0.9300 93.00%
CYP1A2 inhibition - 0.8032 80.32%
CYP2C8 inhibition - 0.9028 90.28%
CYP inhibitory promiscuity - 0.8017 80.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6085 60.85%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.9455 94.55%
Skin irritation - 0.8249 82.49%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6532 65.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6968 69.68%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5068 50.68%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6288 62.88%
Nephrotoxicity - 0.7181 71.81%
Acute Oral Toxicity (c) III 0.6566 65.66%
Estrogen receptor binding + 0.7050 70.50%
Androgen receptor binding + 0.5239 52.39%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7395 73.95%
Aromatase binding - 0.6815 68.15%
PPAR gamma - 0.5126 51.26%
Honey bee toxicity - 0.9013 90.13%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5162 51.62%

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 96.58% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.56% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.20% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.32% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.52% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.33% 95.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.46% 94.66%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.04% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 89.87% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.20% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.84% 98.33%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.70% 92.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.35% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.77% 90.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.08% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.47% 97.21%
CHEMBL4208 P20618 Proteasome component C5 84.91% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.08% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.19% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.67% 91.11%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.57% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 82.49% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.81% 95.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 81.35% 92.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.97% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.92% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.83% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.48% 97.09%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.40% 93.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.23% 92.86%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.16% 87.16%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.02% 96.25%

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 56971042
LOTUS LTS0153620
wikiData Q77501982