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1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-methyloct-2-enoyloxy)-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 d159e5db-115d-49a5-8c73-6383f2067995
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-methyloct-2-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILES (Canonical) CCCCC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O
SMILES (Isomeric) CCCCC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O
InChI InChI=1S/C34H44O14/c1-6-7-11-19(2)14-15-24(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)17-16-20(3)25(45-22(5)35)21(4)18-23-12-9-8-10-13-23/h8-10,12-15,19,21,25-28,37,44H,3,6-7,11,16-18H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)
InChI Key FISMDHMMGPGKKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44O14
Molecular Weight 676.70 g/mol
Exact Mass 676.27310607 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(4-methyloct-2-enoyloxy)-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 (%)
No predicted properties yet!

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 99.47% 90.17%
CHEMBL2581 P07339 Cathepsin D 99.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 96.51% 94.08%
CHEMBL1951 P21397 Monoamine oxidase A 94.36% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.88% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.15% 91.81%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.10% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.59% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.84% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.77% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.90% 94.73%
CHEMBL3891 P07384 Calpain 1 85.85% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 84.88% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.40% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.99% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.90% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.45% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.97% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.05% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.83% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.58% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.03% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73091931
LOTUS LTS0071700
wikiData Q103819040