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2-[2-[19-Acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic 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 e9e3a45b-9f6a-47af-9ae8-c0fdde62fdcc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H59NO16/c1-5-6-9-21(3)33(52-32(46)17-24(35(49)50)15-30(43)44)28(51-31(45)16-23(34(47)48)14-29(41)42)13-20(2)12-25(38)10-7-8-11-26(39)18-27(40)19-36-22(4)37/h20-21,23-28,33,38-40H,5-19H2,1-4H3,(H,36,37)(H,41,42)(H,43,44)(H,47,48)(H,49,50)
InChI Key PKHVSGRRWILZAY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H59NO16
Molecular Weight 749.80 g/mol
Exact Mass 749.38338479 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[19-Acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5507 55.07%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8181 81.81%
OATP2B1 inhibitior - 0.5652 56.52%
OATP1B1 inhibitior + 0.8633 86.33%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7917 79.17%
P-glycoprotein inhibitior + 0.7228 72.28%
P-glycoprotein substrate - 0.5665 56.65%
CYP3A4 substrate + 0.6256 62.56%
CYP2C9 substrate + 0.6107 61.07%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7135 71.35%
CYP2C9 inhibition - 0.7995 79.95%
CYP2C19 inhibition - 0.8234 82.34%
CYP2D6 inhibition - 0.8437 84.37%
CYP1A2 inhibition - 0.8365 83.65%
CYP2C8 inhibition - 0.7255 72.55%
CYP inhibitory promiscuity - 0.8855 88.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6873 68.73%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.8758 87.58%
Skin corrosion - 0.9839 98.39%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3752 37.52%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.8667 86.67%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.8251 82.51%
Acute Oral Toxicity (c) III 0.6298 62.98%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.6827 68.27%
Thyroid receptor binding - 0.5522 55.22%
Glucocorticoid receptor binding + 0.6891 68.91%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.6363 63.63%
Honey bee toxicity - 0.8551 85.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6456 64.56%

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 99.25% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.64% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 98.41% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.66% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.56% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.38% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.42% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.17% 91.11%
CHEMBL3776 Q14790 Caspase-8 88.93% 97.06%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.62% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.13% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.02% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.73% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.68% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.78% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.60% 92.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.06% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.90% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.86% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.66% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.22% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 82.37% 98.59%
CHEMBL236 P41143 Delta opioid receptor 81.45% 99.35%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.42% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.27% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 81.25% 90.20%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.95% 97.50%
CHEMBL3308 P55212 Caspase-6 80.86% 97.56%
CHEMBL2514 O95665 Neurotensin receptor 2 80.72% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.59% 94.08%
CHEMBL299 P17252 Protein kinase C alpha 80.57% 98.03%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.40% 95.17%

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 10795154
LOTUS LTS0057526
wikiData Q104194936