2-Methyl-1-[7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-(2-methylpropanoyl)-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]propan-1-one
| Internal ID | 2a2b53f4-16d8-44ec-a959-06f9b07d23a7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 2-methyl-1-[7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-(2-methylpropanoyl)-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]propan-1-one |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1O)C(=O)C(C)C)OC(C3C2OC4=C5C3CC(OC5=C(C(=C4C)O)C(=O)C(C)C)(C)C)(C)C)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1O)C(=O)C(C)C)OC(C3C2OC4=C5C3CC(OC5=C(C(=C4C)O)C(=O)C(C)C)(C)C)(C)C)O |
| InChI | InChI=1S/C32H40O8/c1-12(2)22(33)18-24(35)14(5)25(36)20-29(18)40-32(9,10)21-16-11-31(7,8)39-28-17(16)27(38-30(20)21)15(6)26(37)19(28)23(34)13(3)4/h12-13,16,21,30,35-37H,11H2,1-10H3 |
| InChI Key | PLNBMKZYMKURDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O8 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-1-[7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-(2-methylpropanoyl)-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/f8366360-860c-11ee-9a1a-3d567ca8db4a.jpg "2D Structure of 2-Methyl-1-[7,9,15-trihydroxy-3,3,8,14,19,19-hexamethyl-16-(2-methylpropanoyl)-4,12,18-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-5(10),6,8,13(21),14,16-hexaen-6-yl]propan-1-one")
| 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 | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.71% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.11% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.15% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.40% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.26% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.64% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.39% | 98.95% |
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.
| Garcinia brasiliensis |
| Hypericum revolutum |
| PubChem | 13912600 |
| LOTUS | LTS0206724 |
| wikiData | Q105276980 |