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(6R,7R)-1-(4-acetyloxyundecyl)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic 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 b3d20132-8968-43fe-9a3f-fb3fd734ec0c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (6R,7R)-1-(4-acetyloxyundecyl)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES (Canonical) CCCCCCCC(CCCC12C(C(C(O1)(C(C(O2)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCC=CC(C)CCCC3=CC=CC=C3)O)OC(=O)C
SMILES (Isomeric) CCCCCCCC(CCCC12[C@@H]([C@H](C(O1)(C(C(O2)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CC/C=C/C(C)CCCC3=CC=CC=C3)O)OC(=O)C
InChI InChI=1S/C38H54O14/c1-4-5-6-7-11-21-28(49-26(3)39)22-15-24-36-30(41)31(38(52-36,35(46)47)37(48,34(44)45)32(51-36)33(42)43)50-29(40)23-13-12-16-25(2)17-14-20-27-18-9-8-10-19-27/h8-10,12,16,18-19,25,28,30-32,41,48H,4-7,11,13-15,17,20-24H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)/b16-12+/t25?,28?,30-,31-,32?,36?,37?,38?/m1/s1
InChI Key MHFHDQKIUPUUFH-FSOWQVJISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O14
Molecular Weight 734.80 g/mol
Exact Mass 734.35135639 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 23

Synonyms

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(6R,7R)-1-(4-acetyloxyundecyl)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

2D Structure

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2D Structure of (6R,7R)-1-(4-acetyloxyundecyl)-4,7-dihydroxy-6-[(E)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7664 76.64%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7313 73.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7992 79.92%
OATP1B3 inhibitior - 0.3715 37.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9013 90.13%
P-glycoprotein inhibitior + 0.7343 73.43%
P-glycoprotein substrate + 0.7492 74.92%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.6103 61.03%
CYP2C9 inhibition - 0.7807 78.07%
CYP2C19 inhibition - 0.7247 72.47%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8289 82.89%
CYP2C8 inhibition + 0.7608 76.08%
CYP inhibitory promiscuity - 0.8853 88.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6221 62.21%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.6113 61.13%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4419 44.19%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6609 66.09%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6246 62.46%
Acute Oral Toxicity (c) I 0.3669 36.69%
Estrogen receptor binding + 0.8358 83.58%
Androgen receptor binding + 0.7137 71.37%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7139 71.39%
Aromatase binding + 0.6134 61.34%
PPAR gamma + 0.6646 66.46%
Honey bee toxicity - 0.7485 74.85%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9953 99.53%

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 98.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 97.25% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.06% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.94% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.88% 94.08%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.45% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.12% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.37% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.08% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 89.63% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.92% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.72% 95.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.34% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.15% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.42% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.77% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.51% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.18% 93.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.25% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.11% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.80% 91.81%
CHEMBL5028 O14672 ADAM10 82.45% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.09% 95.17%
CHEMBL3891 P07384 Calpain 1 81.70% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.97% 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 139583884
LOTUS LTS0064818
wikiData Q75068819