2-[(6aS,7R,10aR)-2-[2-(dimethylamino)ethyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(dimethylamino)ethyl]phenol
| Internal ID | 5cc7db80-6ecd-41c3-abdd-0739137a9baf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 2-[(6aS,7R,10aR)-2-[2-(dimethylamino)ethyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(dimethylamino)ethyl]phenol |
| SMILES (Canonical) | CC1=CC(C2C(C1)C3=C(C=CC(=C3)CCN(C)C)OC2(C)C)C4=C(C=CC(=C4)CCN(C)C)O |
| SMILES (Isomeric) | CC1=C[C@H]([C@@H]2[C@@H](C1)C3=C(C=CC(=C3)CCN(C)C)OC2(C)C)C4=C(C=CC(=C4)CCN(C)C)O |
| InChI | InChI=1S/C30H42N2O2/c1-20-16-25(23-18-21(8-10-27(23)33)12-14-31(4)5)29-26(17-20)24-19-22(13-15-32(6)7)9-11-28(24)34-30(29,2)3/h8-11,16,18-19,25-26,29,33H,12-15,17H2,1-7H3/t25-,26-,29+/m0/s1 |
| InChI Key | GKQFYWMPBGPDAW-QXTIUPHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O2 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.324628587 g/mol |
| Topological Polar Surface Area (TPSA) | 35.90 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 2-[(6aS,7R,10aR)-2-[2-(dimethylamino)ethyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(dimethylamino)ethyl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/a94ee770-8450-11ee-ac2e-3f37588e583e.jpg "2D Structure of 2-[(6aS,7R,10aR)-2-[2-(dimethylamino)ethyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(dimethylamino)ethyl]phenol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.98% | 85.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.68% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.79% | 97.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 88.38% | 96.37% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.71% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.33% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.55% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.23% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.00% | 93.40% |
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.
| Zanthoxylum coriaceum |
| Zanthoxylum integrifoliolum |
| PubChem | 14504100 |
| LOTUS | LTS0209765 |
| wikiData | Q105010203 |