2-[(6aS,7R,10aR)-6,6,9-trimethyl-2-[2-(methylamino)ethyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(methylamino)ethyl]phenol
| Internal ID | 99c980cc-cf9a-4890-b2fb-fc7bebcd04df |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 2-[(6aS,7R,10aR)-6,6,9-trimethyl-2-[2-(methylamino)ethyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(methylamino)ethyl]phenol |
| SMILES (Canonical) | CC1=CC(C2C(C1)C3=C(C=CC(=C3)CCNC)OC2(C)C)C4=C(C=CC(=C4)CCNC)O |
| SMILES (Isomeric) | CC1=C[C@H]([C@@H]2[C@@H](C1)C3=C(C=CC(=C3)CCNC)OC2(C)C)C4=C(C=CC(=C4)CCNC)O |
| InChI | InChI=1S/C28H38N2O2/c1-18-14-23(21-16-19(10-12-29-4)6-8-25(21)31)27-24(15-18)22-17-20(11-13-30-5)7-9-26(22)32-28(27,2)3/h6-9,14,16-17,23-24,27,29-31H,10-13,15H2,1-5H3/t23-,24-,27+/m0/s1 |
| InChI Key | JVNCWBAYGWGJRV-NLJOTIRTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38N2O2 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.293328459 g/mol |
| Topological Polar Surface Area (TPSA) | 53.50 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 2-[(6aS,7R,10aR)-6,6,9-trimethyl-2-[2-(methylamino)ethyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(methylamino)ethyl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/bed7d6a0-8469-11ee-9cd5-09a3a7e4dada.jpg "2D Structure of 2-[(6aS,7R,10aR)-6,6,9-trimethyl-2-[2-(methylamino)ethyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]-4-[2-(methylamino)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 | 99.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.26% | 90.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.69% | 91.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.01% | 97.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.70% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.64% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.21% | 95.34% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.21% | 94.80% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.20% | 95.83% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.91% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.53% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
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 spinosum |
| PubChem | 14635637 |
| LOTUS | LTS0080957 |
| wikiData | Q105135853 |