Regulosone

Details

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Internal ID 81ea6ca6-f624-4b19-a311-b1feb55d1a38
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (4S)-4-[(Z)-2-[(1S,2S,5R,9R)-1,3,5,7-tetramethyl-9-(3-oxopent-1-en-2-yl)-2-bicyclo[3.3.1]nona-3,7-dienyl]prop-1-enyl]cyclopent-2-en-1-one
SMILES (Canonical) CCC(=O)C(=C)C1C2(CC(=CC1(C(C(=C2)C)C(=CC3CC(=O)C=C3)C)C)C)C
SMILES (Isomeric) CCC(=O)C(=C)[C@@H]1[C@@]2(CC(=C[C@]1([C@H](C(=C2)C)/C(=C\[C@H]3CC(=O)C=C3)/C)C)C)C
InChI InChI=1S/C26H34O2/c1-8-22(28)19(5)24-25(6)13-16(2)14-26(24,7)23(18(4)15-25)17(3)11-20-9-10-21(27)12-20/h9-11,14-15,20,23-24H,5,8,12-13H2,1-4,6-7H3/b17-11-/t20-,23-,24+,25+,26-/m0/s1
InChI Key FMKMRACZTYQJQI-KDEQXIHZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H34O2
Molecular Weight 378.50 g/mol
Exact Mass 378.255880323 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 5.00

Synonyms

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Regulosone
CHEMBL1080416

2D Structure

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2D Structure of Regulosone

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 95.32% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.22% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.54% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.29% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.11% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.27% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.97% 94.80%
CHEMBL221 P23219 Cyclooxygenase-1 86.70% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.00% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.63% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.45% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.66% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.14% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 81.82% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.63% 92.94%

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 44255151
LOTUS LTS0138827
wikiData Q75065373