4,6,6-Trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]bicyclo[3.1.1]hept-4-en-2-ol
| Internal ID | 6efaae61-10cd-420f-bddf-95b723f74718 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 4,6,6-trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]bicyclo[3.1.1]hept-4-en-2-ol |
| SMILES (Canonical) | CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)O |
| SMILES (Isomeric) | CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)O |
| InChI | InChI=1S/C30H44O/c1-15-20-10-18(27(20,4)5)11-22(15)30(14-19-12-23(17(30)3)28(19,6)7)25-16(2)21-13-24(26(25)31)29(21,8)9/h18-19,22,24-26,31H,10-14H2,1-9H3 |
| InChI Key | XWWZJGOBESJRBC-UHFFFAOYSA-N |
| Popularity | 1,325 references in papers |
| Molecular Formula | C30H44O |
| Molecular Weight | 420.70 g/mol |
| Exact Mass | 420.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.40 |
| XWWZJGOBESJRBC-UHFFFAOYSA-N |
| AKOS015840924 |
![2D Structure of 4,6,6-Trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]bicyclo[3.1.1]hept-4-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ac84ecb0-8565-11ee-88ce-05c14b243ed1.jpg "2D Structure of 4,6,6-Trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]bicyclo[3.1.1]hept-4-en-2-ol")
| 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 | 93.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.86% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.57% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.61% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.70% | 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.
| Citrus × aurantium |
| Eucalyptus delegatensis |
| Helianthus annuus |
| Liquidambar styraciflua |
| Origanum dictamnus |
| Origanum vulgare subsp. virens |
| Thymus saturejoides |
| PubChem | 56924154 |
| LOTUS | LTS0197976 |
| wikiData | Q105343849 |