[(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (Z)-2-methylbut-2-enoate

Details

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Internal ID 66c29651-e208-4209-8cb8-ae4cf0966451
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C23CCC4C(C(CCC4(C2CCC(C3)C15CO5)C)O)(C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@H](C3)[C@@]15CO5)(CC[C@H](C4(C)C)O)C
InChI InChI=1S/C25H38O4/c1-6-15(2)20(27)29-21-24-12-9-17-22(3,4)19(26)10-11-23(17,5)18(24)8-7-16(13-24)25(21)14-28-25/h6,16-19,21,26H,7-14H2,1-5H3/b15-6-/t16-,17-,18+,19-,21+,23-,24-,25+/m1/s1
InChI Key PCABRNORLWDGEA-RVOYGIDFSA-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) 59.10 Ų
XlogP 5.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,2R,4'S,6'R,9'R,10'S,13'R,15'S)-6'-hydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-15'-yl] (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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.71% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.64% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.06% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.40% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 84.89% 92.98%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.73% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.16% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.25% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.11% 82.69%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.72% 98.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.16% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.39% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.28% 91.07%

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.
Linum tenuifolium

Cross-Links

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PubChem 101676155
LOTUS LTS0219110
wikiData Q105205560