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2-[2-[19-Acetamido-6-(3,4-dicarboxybutanoyloxy)-11,17,18-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 2100d0b8-17a5-48ac-be2a-814f3be3db80
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H59NO16/c1-5-6-10-21(3)33(52-32(46)18-24(35(49)50)16-30(43)44)28(51-31(45)17-23(34(47)48)15-29(41)42)14-20(2)13-25(38)11-8-7-9-12-26(39)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 FLRJPYBISMSIJE-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 1.80
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 30

Synonyms

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2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid

2D Structure

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2D Structure of 2-[2-[19-Acetamido-6-(3,4-dicarboxybutanoyloxy)-11,17,18-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 - 0.5927 59.27%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 0.5650 56.50%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6978 69.78%
P-glycoprotein inhibitior + 0.7247 72.47%
P-glycoprotein substrate - 0.5876 58.76%
CYP3A4 substrate + 0.6450 64.50%
CYP2C9 substrate + 0.6091 60.91%
CYP2D6 substrate - 0.8684 86.84%
CYP3A4 inhibition - 0.7796 77.96%
CYP2C9 inhibition - 0.8080 80.80%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.8880 88.80%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition - 0.6920 69.20%
CYP inhibitory promiscuity - 0.8851 88.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7148 71.48%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.8875 88.75%
Skin corrosion - 0.9863 98.63%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3871 38.71%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5353 53.53%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.8444 84.44%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.7683 76.83%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding + 0.8124 81.24%
Androgen receptor binding + 0.7250 72.50%
Thyroid receptor binding - 0.5510 55.10%
Glucocorticoid receptor binding + 0.6843 68.43%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.6396 63.96%
Honey bee toxicity - 0.8174 81.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.6593 65.93%

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 99.38% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.90% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.69% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.56% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.62% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.53% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.02% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.95% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.57% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.32% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.93% 92.86%
CHEMBL3776 Q14790 Caspase-8 88.33% 97.06%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.68% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.10% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.87% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 85.35% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 84.88% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.68% 94.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.34% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 84.26% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.06% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.40% 98.59%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.22% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.09% 90.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.67% 82.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.89% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.76% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.39% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.84% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.10% 98.75%

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 10533096
LOTUS LTS0043886
wikiData Q104166514