(3R,3aR,5aS,6R,7aS,9S,11aS,13aS,13bR)-6,9-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-one
| Internal ID | 76228aba-fd1e-4ef4-acf4-869cb07fe9f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aS,6R,7aS,9S,11aS,13aS,13bR)-6,9-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-one |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CC(=O)C4=C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC(=O)C4=C3[C@@H](C[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-17(2)18-9-10-21-27(18,5)13-14-29(7)25-19(31)15-22-26(3,4)23(33)11-12-28(22,6)24(25)20(32)16-30(21,29)8/h17-19,21-23,31,33H,9-16H2,1-8H3/t18-,19-,21-,22-,23+,27-,28+,29-,30+/m1/s1 |
| InChI Key | VGKDKBUHLQYHBS-IMERCQHSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aS,6R,7aS,9S,11aS,13aS,13bR)-6,9-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/da5d4130-8640-11ee-9435-996cf65d1a5e.jpg "2D Structure of (3R,3aR,5aS,6R,7aS,9S,11aS,13aS,13bR)-6,9-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.78% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.23% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.07% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.91% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.66% | 90.17% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.55% | 88.84% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.22% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.87% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.24% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.31% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.74% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.57% | 90.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.31% | 95.38% |
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.
| Euphorbia maculata |
| PubChem | 162877301 |
| LOTUS | LTS0191428 |
| wikiData | Q105285850 |