3-[5-[4-(3,3-Dimethyloxiran-2-yl)butan-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

Details

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Internal ID a44466c2-302a-4e31-8d35-d2e8bffd66ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[5-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILES (Canonical) CC(CCC1C(O1)(C)C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C
SMILES (Isomeric) CC(CCC1C(O1)(C)C)C2CCC3(C2(CCC45C3CCC(C4(C5)CCC(=O)O)C(=C)C)C)C
InChI InChI=1S/C30H48O3/c1-19(2)21-9-10-23-28(7)14-12-22(20(3)8-11-24-26(4,5)33-24)27(28,6)16-17-30(23)18-29(21,30)15-13-25(31)32/h20-24H,1,8-18H2,2-7H3,(H,31,32)
InChI Key UTGFMGGNDIKILM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 8.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5-[4-(3,3-Dimethyloxiran-2-yl)butan-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.28% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.48% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.10% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 90.82% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 88.28% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.93% 89.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.47% 93.00%
CHEMBL236 P41143 Delta opioid receptor 86.86% 99.35%
CHEMBL233 P35372 Mu opioid receptor 86.85% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.84% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 86.12% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.49% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 84.97% 92.26%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.92% 97.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.54% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.37% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.12% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 80.37% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 80.19% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.18% 96.95%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.02% 97.50%

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.
Kadsura coccinea

Cross-Links

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PubChem 163015726
LOTUS LTS0218437
wikiData Q105278754