5-[2,5,5,8a-Tetramethyl-7-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

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Internal ID 269f23c7-f255-4259-be65-74c23ceb6865
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 5-[2,5,5,8a-tetramethyl-7-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C2CC=C(C(C2(C1)C)CCC(=CC(=O)O)C)C)(C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1CC(C2CC=C(C(C2(C1)C)CCC(=CC(=O)O)C)C)(C)C
InChI InChI=1S/C25H38O4/c1-8-17(3)23(28)29-19-14-24(5,6)21-12-10-18(4)20(25(21,7)15-19)11-9-16(2)13-22(26)27/h8,10,13,19-21H,9,11-12,14-15H2,1-7H3,(H,26,27)
InChI Key LEMSFGHOXFQURQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O4
Molecular Weight 402.60 g/mol
Exact Mass 402.27700969 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2,5,5,8a-Tetramethyl-7-(2-methylbut-2-enoyloxy)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.16% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.45% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.22% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL2581 P07339 Cathepsin D 82.04% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.01% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.69% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.80% 93.00%

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.
Trichogoniopsis morii

Cross-Links

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PubChem 78122538
LOTUS LTS0221367
wikiData Q105150656