(1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | c4432a16-f68a-4deb-af46-659b85fcf056 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(C(C2)O)C)C)(C)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3([C@H](C2)O)C)C)(C)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)17-24(32)30(8)20(25(19)27)9-10-22-28(6)15-13-23(31)26(3,4)21(28)12-16-29(22,30)7/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24-,25+,27+,28-,29+,30-/m0/s1 |
| InChI Key | PFRGGOIBYLYVKM-KZXAWPLASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/5342f2b0-8817-11ee-8b56-85f018ee0ecf.jpg "2D Structure of (1R,3aR,5S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one")
| 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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.13% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.75% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.62% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.16% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.24% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.18% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.01% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.30% | 93.04% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.92% | 93.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.34% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.57% | 97.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.87% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.00% | 90.71% |
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.
| Ricinus communis |
| PubChem | 102165806 |
| LOTUS | LTS0265452 |
| wikiData | Q105207914 |