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2-[2-(17-Amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-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 ddc2b41e-7d36-4f07-804e-38506475defb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name 2-[2-(17-amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical) CCC(C)C(C(CC(C)CCCCCC(C(CC(CN)O)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O
SMILES (Isomeric) CCC(C)C(C(CC(C)CCCCCC(C(CC(CN)O)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O
InChI InChI=1S/C25H47NO10/c1-4-16(3)24(36-23(33)12-17(25(34)35)11-22(31)32)21(30)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-30H,4-14,26H2,1-3H3,(H,31,32)(H,34,35)
InChI Key DOFQASYPBACFKP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H47NO10
Molecular Weight 521.60 g/mol
Exact Mass 521.31999670 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 21

Synonyms

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79367-51-4
2-[2-(17-Amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid

2D Structure

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2D Structure of 2-[2-(17-Amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-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 - 0.5163 51.63%
Caco-2 - 0.8379 83.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6017 60.17%
OATP2B1 inhibitior - 0.5579 55.79%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8617 86.17%
P-glycoprotein inhibitior - 0.5123 51.23%
P-glycoprotein substrate - 0.5831 58.31%
CYP3A4 substrate + 0.5963 59.63%
CYP2C9 substrate + 0.5865 58.65%
CYP2D6 substrate - 0.8023 80.23%
CYP3A4 inhibition - 0.6088 60.88%
CYP2C9 inhibition - 0.8314 83.14%
CYP2C19 inhibition - 0.8106 81.06%
CYP2D6 inhibition - 0.8247 82.47%
CYP1A2 inhibition - 0.6930 69.30%
CYP2C8 inhibition - 0.6527 65.27%
CYP inhibitory promiscuity - 0.9537 95.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6762 67.62%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.8722 87.22%
Skin corrosion - 0.9652 96.52%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6451 64.51%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8683 86.83%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.9222 92.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7326 73.26%
Acute Oral Toxicity (c) III 0.6511 65.11%
Estrogen receptor binding + 0.6233 62.33%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding - 0.5925 59.25%
Glucocorticoid receptor binding + 0.5478 54.78%
Aromatase binding - 0.5157 51.57%
PPAR gamma - 0.6231 62.31%
Honey bee toxicity - 0.8767 87.67%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.3938 39.38%

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 97.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.28% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 93.98% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.97% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.97% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.64% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.51% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.61% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.31% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.03% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 87.60% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.21% 100.00%
CHEMBL3776 Q14790 Caspase-8 84.88% 97.06%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.84% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.52% 96.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 83.80% 92.26%
CHEMBL1255126 O15151 Protein Mdm4 83.35% 90.20%
CHEMBL236 P41143 Delta opioid receptor 83.33% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 82.92% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 81.96% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.28% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.68% 94.73%

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 14970425
LOTUS LTS0134132
wikiData Q103818575