10-Hydroxy-6a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

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Internal ID edcaa4da-1bda-4b09-ba4f-a95996deb86b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-hydroxy-6a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)COC(=O)C=CC6=CC=C(C=C6)O)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)COC(=O)C=CC6=CC=C(C=C6)O)C(=O)O)C
InChI InChI=1S/C39H54O6/c1-34(2)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)
InChI Key ZPBONBNZOMMCQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54O6
Molecular Weight 618.80 g/mol
Exact Mass 618.39203944 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 8.40

Synonyms

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277751-61-8

2D Structure

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2D Structure of 10-Hydroxy-6a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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
CHEMBL3137262 O60341 LSD1/CoREST complex 96.61% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.09% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.81% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.49% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.42% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.03% 95.17%
CHEMBL206 P03372 Estrogen receptor alpha 89.05% 97.64%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.74% 85.31%
CHEMBL2581 P07339 Cathepsin D 87.81% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.28% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.64% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.84% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.48% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.01% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.65% 95.89%

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.
Gardenia saxatilis
Hymenodictyon orixense
Plumeria obtusa
Uncaria rhynchophylla

Cross-Links

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PubChem 73088392
LOTUS LTS0073702
wikiData Q104400176