(5,9-Dihydroxy-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-hydroxybenzoate
| Internal ID | f4dadc59-13db-4cd0-808b-1384514a11d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5,9-dihydroxy-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-hydroxybenzoate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CC(C4C5(CCC(C(C5CCC4(C3(C(C2)O)C)C)(C)C)O)C)OC(=O)C6=CC=C(C=C6)O)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CC(C4C5(CCC(C(C5CCC4(C3(C(C2)O)C)C)(C)C)O)C)OC(=O)C6=CC=C(C=C6)O)C |
| InChI | InChI=1S/C37H54O5/c1-21(2)24-13-16-34(5)20-29(40)37(8)25(30(24)34)19-26(42-32(41)22-9-11-23(38)12-10-22)31-35(6)17-15-28(39)33(3,4)27(35)14-18-36(31,37)7/h9-12,24-31,38-40H,1,13-20H2,2-8H3 |
| InChI Key | CPDJEYUROFSDBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H54O5 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (5,9-Dihydroxy-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-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a2648b0-8758-11ee-bf8f-9f5cda48062a.jpg "2D Structure of (5,9-Dihydroxy-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-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.67% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.22% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.11% | 82.69% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 90.63% | 94.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.53% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.44% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.41% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.55% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.19% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.07% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.64% | 93.10% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.35% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.44% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.29% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.11% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.52% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.17% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 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.
| Ulmus davidiana var. japonica |
| PubChem | 73808509 |
| LOTUS | LTS0075110 |
| wikiData | Q104967445 |