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Dictyopanine C

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 f12f80d0-58cc-464a-91bc-eefcbda67b9d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name (3R,3aS,4R,7S)-7-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
SMILES (Canonical) CCC(C)C=C(C)C=CC=CC(=O)OC1CCC(C2(C1=CC(=O)C2CC(=C)C=O)C)C(=O)O
SMILES (Isomeric) CCC(C)/C=C(\C)/C=C/C=C/C(=O)O[C@H]1CC[C@H]([C@]2(C1=CC(=O)[C@@H]2CC(=C)C=O)C)C(=O)O
InChI InChI=1S/C27H34O6/c1-6-17(2)13-18(3)9-7-8-10-25(30)33-24-12-11-20(26(31)32)27(5)21(14-19(4)16-28)23(29)15-22(24)27/h7-10,13,15-17,20-21,24H,4,6,11-12,14H2,1-3,5H3,(H,31,32)/b9-7+,10-8+,18-13+/t17?,20-,21-,24-,27+/m0/s1
InChI Key OSNZHRXZUAKEOD-SCUDADPKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H34O6
Molecular Weight 454.60 g/mol
Exact Mass 454.23553880 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 4.60

Synonyms

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(3R,3As,4R,7S)-7-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid

2D Structure

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2D Structure of Dictyopanine C

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.15% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.04% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.03% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.62% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.35% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.34% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.20% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.75% 95.93%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.20% 80.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.09% 94.97%

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 10321747
LOTUS LTS0077985
wikiData Q77559826