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2-[2-(17-Acetamido-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-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 e496b1ab-5e07-4695-be71-fd7f626bb749
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name 2-[2-(17-acetamido-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl)oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H49NO10/c1-5-18(3)26(35)23(38-25(34)14-20(27(36)37)13-24(32)33)12-17(2)10-8-6-7-9-11-21(30)15-22(31)16-28-19(4)29/h17-18,20-23,26,30-31,35H,5-16H2,1-4H3,(H,28,29)(H,32,33)(H,36,37)
InChI Key QEQNOUGFCMZARY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H49NO10
Molecular Weight 547.70 g/mol
Exact Mass 547.33564676 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 22

Synonyms

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AAL Toxin TD1
2-[2-(17-acetamido-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl)oxy-2-oxoethyl]butanedioic acid

2D Structure

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2D Structure of 2-[2-(17-Acetamido-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-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 - 0.8275 82.75%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8181 81.81%
OATP2B1 inhibitior - 0.5519 55.19%
OATP1B1 inhibitior + 0.8609 86.09%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5867 58.67%
P-glycoprotein inhibitior + 0.5967 59.67%
P-glycoprotein substrate + 0.5877 58.77%
CYP3A4 substrate + 0.6060 60.60%
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 - 0.7263 72.63%
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 - 0.9144 91.44%
Skin irritation - 0.8758 87.58%
Skin corrosion - 0.9839 98.39%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3720 37.20%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5093 50.93%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.8667 86.67%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.6290 62.90%
Acute Oral Toxicity (c) III 0.6298 62.98%
Estrogen receptor binding + 0.6823 68.23%
Androgen receptor binding + 0.5302 53.02%
Thyroid receptor binding - 0.6043 60.43%
Glucocorticoid receptor binding + 0.6007 60.07%
Aromatase binding + 0.5548 55.48%
PPAR gamma - 0.5305 53.05%
Honey bee toxicity - 0.8807 88.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
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 98.95% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.42% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.98% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.83% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.26% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.44% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.90% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.50% 96.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.59% 95.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.23% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.79% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.66% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 86.93% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 86.52% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.96% 96.90%
CHEMBL3776 Q14790 Caspase-8 84.64% 97.06%
CHEMBL255 P29275 Adenosine A2b receptor 84.53% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.33% 94.66%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.05% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.73% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.63% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.21% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.45% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 81.90% 90.20%
CHEMBL226 P30542 Adenosine A1 receptor 80.56% 95.93%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.30% 83.10%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.13% 92.12%

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 10460159
LOTUS LTS0049563
wikiData Q104195742