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9-[[3-Hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid

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 a2a809d0-031a-4cfa-b21f-57be174c9f25
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name 9-[[3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid
SMILES (Canonical) CCCCCCCCCC(C=CC(=CCC(=O)NCC(C(C)C(=O)NCCC=CC=CC=CC(=O)O)O)C)O
SMILES (Isomeric) CCCCCCCCCC(C=CC(=CCC(=O)NCC(C(C)C(=O)NCCC=CC=CC=CC(=O)O)O)C)O
InChI InChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)
InChI Key WBVCUTBXBMPSBQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50N2O6
Molecular Weight 546.70 g/mol
Exact Mass 546.36688732 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[[3-Hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5776 57.76%
Caco-2 - 0.8343 83.43%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8011 80.11%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8768 87.68%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9283 92.83%
P-glycoprotein inhibitior + 0.7096 70.96%
P-glycoprotein substrate + 0.6648 66.48%
CYP3A4 substrate + 0.6403 64.03%
CYP2C9 substrate - 0.7933 79.33%
CYP2D6 substrate - 0.8932 89.32%
CYP3A4 inhibition - 0.8676 86.76%
CYP2C9 inhibition - 0.8450 84.50%
CYP2C19 inhibition - 0.8551 85.51%
CYP2D6 inhibition - 0.8458 84.58%
CYP1A2 inhibition - 0.8105 81.05%
CYP2C8 inhibition - 0.5921 59.21%
CYP inhibitory promiscuity - 0.9239 92.39%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5867 58.67%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.8367 83.67%
Skin corrosion - 0.9648 96.48%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7483 74.83%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity + 0.4883 48.83%
Acute Oral Toxicity (c) III 0.6315 63.15%
Estrogen receptor binding + 0.7228 72.28%
Androgen receptor binding + 0.5660 56.60%
Thyroid receptor binding - 0.4919 49.19%
Glucocorticoid receptor binding + 0.6869 68.69%
Aromatase binding - 0.5130 51.30%
PPAR gamma + 0.5483 54.83%
Honey bee toxicity - 0.8991 89.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6465 64.65%
Fish aquatic toxicity + 0.7864 78.64%

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
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.32% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.89% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.07% 92.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.72% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.43% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.99% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.36% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.34% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 89.67% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 89.26% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.03% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.56% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.69% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.79% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 86.28% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.49% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.23% 89.34%
CHEMBL299 P17252 Protein kinase C alpha 84.80% 98.03%
CHEMBL2514 O95665 Neurotensin receptor 2 84.54% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.49% 96.67%
CHEMBL5255 O00206 Toll-like receptor 4 84.19% 92.50%
CHEMBL2885 P07451 Carbonic anhydrase III 84.04% 87.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.06% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.54% 94.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.25% 89.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.22% 95.50%

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.
Peperomia obtusifolia

Cross-Links

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PubChem 73002902
LOTUS LTS0183722
wikiData Q105020324