6a,8-Methano-6aH-cyclopropa[b]phenanthren-6(2H)-one, dodecahydro-7-hydroxy-4-(hydroxymethyl)-4,7a,9b-trimethyl-, (4R,4aS,6aS,7S,7aR,8S,8aR,9aS,9bR)-
| Internal ID | 3df75e5c-9341-4710-9343-7fc40ccf675f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4S,5R,9R,10S,12R,13R,14S,16S)-16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-2-one |
| SMILES (Canonical) | CC1(CCCC2(C1CC(=O)C34C2CC5C(C3)C5(C4O)C)C)CO |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CC(=O)[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5([C@@H]4O)C)C)CO |
| InChI | InChI=1S/C20H30O3/c1-17(10-21)5-4-6-18(2)13(17)8-15(22)20-9-12-11(7-14(18)20)19(12,3)16(20)23/h11-14,16,21,23H,4-10H2,1-3H3/t11-,12+,13-,14+,16+,17+,18-,19-,20-/m1/s1 |
| InChI Key | SSTASBUCOHAYRJ-NWZGIUJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.70 |
| 137648-01-2 |
| 6a,8-Methano-6aH-cyclopropa[b]phenanthren-6(2H)-one, dodecahydro-7-hydroxy-4-(hydroxymethyl)-4,7a,9b-trimethyl-, (4R,4aS,6aS,7S,7aR,8S,8aR,9aS,9bR)- |
![2D Structure of 6a,8-Methano-6aH-cyclopropa[b]phenanthren-6(2H)-one, dodecahydro-7-hydroxy-4-(hydroxymethyl)-4,7a,9b-trimethyl-, (4R,4aS,6aS,7S,7aR,8S,8aR,9aS,9bR)-](https://plantaedb.com/storage/docs/compounds/2023/11/c05ebc30-87b9-11ee-9396-6942bcb25973.jpg "2D Structure of 6a,8-Methano-6aH-cyclopropa[b]phenanthren-6(2H)-one, dodecahydro-7-hydroxy-4-(hydroxymethyl)-4,7a,9b-trimethyl-, (4R,4aS,6aS,7S,7aR,8S,8aR,9aS,9bR)-")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.53% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.18% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.13% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.15% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.08% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.52% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.13% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.08% | 95.56% |
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.
| Helianthus annuus |
| PubChem | 101637365 |
| LOTUS | LTS0265234 |
| wikiData | Q105259891 |