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Uriolide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8aa94006-17e7-4882-87e4-a0f22c8a09dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5Z)-3-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]furan-2-one
SMILES (Canonical) CC1=CC(CC(C1CCC2=CC(=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C)C)OC2=O)(C)C)O
SMILES (Isomeric) CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C)C)O
InChI InChI=1S/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,32-33,35,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t32-,33-,35-,39+,40-/m0/s1
InChI Key JVBLPSSXRSHBAY-OQINAPANSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54O5
Molecular Weight 614.90 g/mol
Exact Mass 614.39712482 g/mol
Topological Polar Surface Area (TPSA) 79.30 Ų
XlogP 9.10

Synonyms

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LMPR01070203

2D Structure

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2D Structure of Uriolide

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 98.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.75% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.75% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.33% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 86.73% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.39% 89.00%
CHEMBL3045 P05771 Protein kinase C beta 86.38% 97.63%
CHEMBL3401 O75469 Pregnane X receptor 86.15% 94.73%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.89% 96.25%
CHEMBL3524 P56524 Histone deacetylase 4 85.33% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 85.11% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 84.88% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.87% 96.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.17% 96.37%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.07% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.03% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.99% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.74% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 80.65% 89.63%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16061302
LOTUS LTS0127059
wikiData Q76507298