2-[(6aS,7R,10aR)-2-ethenyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(dimethylamino)ethyl]phenol
| Internal ID | d2a20663-19bb-45da-abdc-9f7af8c90aaf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 2-[(6aS,7R,10aR)-2-ethenyl-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)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)C=C)OC2(C)C)C4=C(C=CC(=C4)CCN(C)C)O |
| InChI | InChI=1S/C28H35NO2/c1-7-19-9-11-26-22(16-19)24-15-18(2)14-23(27(24)28(3,4)31-26)21-17-20(8-10-25(21)30)12-13-29(5)6/h7-11,14,16-17,23-24,27,30H,1,12-13,15H2,2-6H3/t23-,24-,27+/m0/s1 |
| InChI Key | SBXAMKRXWQKDBV-NLJOTIRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO2 |
| Molecular Weight | 417.60 g/mol |
| Exact Mass | 417.266779359 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of 2-[(6aS,7R,10aR)-2-ethenyl-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/d4d5cf00-82bc-11ee-a6ad-a5b9aca6d1fb.jpg "2D Structure of 2-[(6aS,7R,10aR)-2-ethenyl-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 | 99.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 94.71% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.07% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.30% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 91.30% | 96.37% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.31% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.02% | 85.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.90% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.78% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.56% | 93.99% |
| CHEMBL224 | P28223 | Serotonin 2a (5-HT2a) receptor | 81.16% | 91.43% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.09% | 96.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.23% | 96.95% |
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 integrifoliolum |
| PubChem | 21593829 |
| LOTUS | LTS0200268 |
| wikiData | Q105249763 |