(2R)-2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
| Internal ID | 827ace1f-be2e-4739-907c-28fc3ae78354 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)C(=O)O |
| InChI | InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 |
| InChI Key | FEHZXRNYETYZHE-NZZSDUTASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c9164e80-84ac-11ee-910c-ef20f0fc7771.jpg "2D Structure of (2R)-2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.59% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.96% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 87.84% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.04% | 98.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.63% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.30% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.09% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.20% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.08% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.08% | 95.58% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.63% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.25% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.96% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 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.
| Ceriops decandra |
| Gymnosporia wallichiana |
| PubChem | 20056015 |
| LOTUS | LTS0213681 |
| wikiData | Q104993977 |