(3S,6R,11R,12S,15S,16R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-dione
| Internal ID | 7ade3a3c-2ec3-4bcc-a972-e75b2d71f8d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,6R,11R,12S,15S,16R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-dione |
| SMILES (Canonical) | CC1(C2CCC3=CC4(CCC5C(C(=O)CCC5(C4CCC3C2(CCC1=O)C)C)(C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)(CCC(=O)C3(C)C)C |
| InChI | InChI=1S/C30H46O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h18,20-23H,8-17H2,1-7H3/t20-,21-,22-,23-,28-,29+,30-/m0/s1 |
| InChI Key | LTKNTEIFGILKMN-WFHLZTHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (3S,6R,11R,12S,15S,16R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7967c710-876b-11ee-a1d9-a3c252baccbb.jpg "2D Structure of (3S,6R,11R,12S,15S,16R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.95% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.29% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.07% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.40% | 93.40% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.95% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.57% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 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.
| Myrica gale |
| PubChem | 102067264 |
| LOTUS | LTS0165356 |
| wikiData | Q105156988 |