(5-Benzoyloxy-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-12-yl) 4-hydroxy-3-methoxybenzoate
| Internal ID | d90baf3b-a505-4165-a523-29e2d58c33ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5-benzoyloxy-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-12-yl) 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H60O7/c1-26(2)29-17-20-42(5)25-36(52-39(48)27-13-11-10-12-14-27)45(8)30(37(29)42)24-33(51-40(49)28-15-16-31(46)32(23-28)50-9)38-43(6)21-19-35(47)41(3,4)34(43)18-22-44(38,45)7/h10-16,23,29-30,33-38,46-47H,1,17-22,24-25H2,2-9H3 |
| InChI Key | BXULOPKZYSOQMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H60O7 |
| Molecular Weight | 713.00 g/mol |
| Exact Mass | 712.43390425 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 11.30 |
| There are no found synonyms. |
![2D Structure of (5-Benzoyloxy-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-12-yl) 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cedf0df0-85d2-11ee-8807-cfec8679242d.jpg "2D Structure of (5-Benzoyloxy-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-12-yl) 4-hydroxy-3-methoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.01% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.87% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.06% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 91.89% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.05% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.62% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.22% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.94% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.91% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.75% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.26% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 85.59% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.20% | 90.24% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.85% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.52% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.30% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.37% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.09% | 91.07% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.97% | 94.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.17% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.46% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.39% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.07% | 97.21% |
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.
| Ulmus davidiana var. japonica |
| PubChem | 73808512 |
| LOTUS | LTS0027668 |
| wikiData | Q104948382 |