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2-[2-[19-Acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-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 37d2b111-d3ca-4f6a-a2f8-365958754c39
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H59NO17/c1-5-6-9-20(3)33(53-31(46)17-23(35(50)51)15-29(43)44)27(52-30(45)16-22(34(48)49)14-28(41)42)13-19(2)12-24(38)10-7-8-11-25(39)32(47)26(40)18-36-21(4)37/h19-20,22-27,32-33,38-40,47H,5-18H2,1-4H3,(H,36,37)(H,41,42)(H,43,44)(H,48,49)(H,50,51)
InChI Key IAKTYBFSIRNZQT-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H59NO17
Molecular Weight 765.80 g/mol
Exact Mass 765.37829941 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 13
H-Bond Donor 9
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)-11,16,17,18-tetrahydroxy-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 - 0.5925 59.25%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8304 83.04%
OATP2B1 inhibitior - 0.5715 57.15%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7066 70.66%
P-glycoprotein inhibitior + 0.7201 72.01%
P-glycoprotein substrate - 0.5643 56.43%
CYP3A4 substrate + 0.6457 64.57%
CYP2C9 substrate + 0.6091 60.91%
CYP2D6 substrate - 0.8684 86.84%
CYP3A4 inhibition - 0.7634 76.34%
CYP2C9 inhibition - 0.8093 80.93%
CYP2C19 inhibition - 0.8511 85.11%
CYP2D6 inhibition - 0.8639 86.39%
CYP1A2 inhibition - 0.8349 83.49%
CYP2C8 inhibition - 0.6800 68.00%
CYP inhibitory promiscuity - 0.8945 89.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6887 68.87%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.8824 88.24%
Skin corrosion - 0.9845 98.45%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.9035 90.35%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.8444 84.44%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.8015 80.15%
Acute Oral Toxicity (c) III 0.5991 59.91%
Estrogen receptor binding + 0.8000 80.00%
Androgen receptor binding + 0.7044 70.44%
Thyroid receptor binding - 0.5415 54.15%
Glucocorticoid receptor binding + 0.6930 69.30%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.8401 84.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.3625 36.25%

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 99.22% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.90% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.93% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 96.91% 83.82%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.97% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.50% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.81% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.26% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.12% 100.00%
CHEMBL3776 Q14790 Caspase-8 89.03% 97.06%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.08% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.88% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.68% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.44% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.74% 96.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.06% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 84.00% 90.20%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.82% 94.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.88% 82.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.86% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.79% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 82.45% 98.59%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.36% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.16% 90.71%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.95% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.66% 100.00%
CHEMBL3308 P55212 Caspase-6 80.21% 97.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%

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 10628973
LOTUS LTS0092201
wikiData Q104168568