[(1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (Z)-2-methylbut-2-enoate

Details

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Internal ID 071af9ca-b57c-48b6-9fe5-0209d15b1d36
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4(CO)OC)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@@H]1CC[C@]2([C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@@]4(CO)OC)C
InChI InChI=1S/C26H42O4/c1-7-17(2)22(28)30-21-11-12-24(5)19(23(21,3)4)10-13-25-14-18(8-9-20(24)25)26(15-25,16-27)29-6/h7,18-21,27H,8-16H2,1-6H3/b17-7-/t18-,19-,20-,21-,24-,25+,26+/m1/s1
InChI Key URSQOXNVGMLBOM-IMPXQLLHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H42O4
Molecular Weight 418.60 g/mol
Exact Mass 418.30830982 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 5.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (Z)-2-methylbut-2-enoate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.10% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.92% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.47% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.72% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.54% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 84.93% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.63% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.45% 95.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.79% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.22% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.83% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.65% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.29% 97.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.07% 96.95%

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.
Robinsonia evenia

Cross-Links

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PubChem 163038397
LOTUS LTS0224573
wikiData Q105278015