9-Hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
| Internal ID | 642f2012-807b-480f-b157-9f7a90e5e69b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid |
| SMILES (Canonical) | CC12CCC3(CCC(C3C1CCC4C2(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C(=C)CO)C(=O)O |
| SMILES (Isomeric) | CC12CCC3(CCC(C3C1CCC4C2(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C(=C)CO)C(=O)O |
| InChI | InChI=1S/C30H46O6/c1-17(16-31)18-8-13-30(25(35)36)15-14-27(3)19(23(18)30)6-7-20-26(2)11-10-22(32)29(5,24(33)34)21(26)9-12-28(20,27)4/h18-23,31-32H,1,6-16H2,2-5H3,(H,33,34)(H,35,36) |
| InChI Key | YOTJBGVSVFKNEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5d8e18d0-862e-11ee-a641-5396a15be4b0.jpg "2D Structure of 9-Hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 93.47% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.72% | 97.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.58% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.02% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.44% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.26% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.91% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.22% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.18% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.49% | 87.16% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.12% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 75311421 |
| LOTUS | LTS0072418 |
| wikiData | Q105351513 |