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
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 |
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 |
277751-61-8 |
![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 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](https://plantaedb.com/storage/docs/compounds/2023/11/086df6f0-861e-11ee-bfbd-0754d99204e7.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Gardenia saxatilis |
Hymenodictyon orixense |
Plumeria obtusa |
Uncaria rhynchophylla |
PubChem | 73088392 |
LOTUS | LTS0073702 |
wikiData | Q104400176 |