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2-[2-({19-Amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-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 3009a5a7-61fd-4248-a361-98e021a3d473
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Fumonisins
IUPAC Name 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-18-hydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)
InChI Key WYYKRDVIBOEORL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H59NO13
Molecular Weight 689.80 g/mol
Exact Mass 689.39864094 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 29

Synonyms

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2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-18-hydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

2D Structure

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2D Structure of 2-[2-({19-Amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-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 + 0.8395 83.95%
Caco-2 - 0.8382 83.82%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6312 63.12%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7959 79.59%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate - 0.7716 77.16%
CYP3A4 substrate + 0.5869 58.69%
CYP2C9 substrate - 0.5982 59.82%
CYP2D6 substrate - 0.7891 78.91%
CYP3A4 inhibition - 0.6672 66.72%
CYP2C9 inhibition - 0.8661 86.61%
CYP2C19 inhibition - 0.8353 83.53%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.6072 60.72%
CYP2C8 inhibition - 0.6344 63.44%
CYP inhibitory promiscuity - 0.9513 95.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6630 66.30%
Eye corrosion - 0.9706 97.06%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.8844 88.44%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4336 43.36%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity - 0.7455 74.55%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.5534 55.34%
Acute Oral Toxicity (c) III 0.7052 70.52%
Estrogen receptor binding + 0.7968 79.68%
Androgen receptor binding + 0.7022 70.22%
Thyroid receptor binding - 0.5482 54.82%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.5826 58.26%
PPAR gamma + 0.5430 54.30%
Honey bee toxicity - 0.9145 91.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8194 81.94%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.62% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL236 P41143 Delta opioid receptor 96.69% 99.35%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.21% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.94% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.58% 83.82%
CHEMBL1907 P15144 Aminopeptidase N 94.20% 93.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.12% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.04% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.47% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.10% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.01% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.80% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.76% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.20% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.91% 94.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.17% 92.86%
CHEMBL3776 Q14790 Caspase-8 85.09% 97.06%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.95% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 83.68% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.20% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 83.07% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.96% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.95% 96.00%

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 53461873
LOTUS LTS0255617
wikiData Q105322816