(3S,4aR,6S)-8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3,4-dihydrochromene-5,7-dione
| Internal ID | 2c9ed98d-d247-4ffd-8095-c9793c16d3d9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (3S,4aR,6S)-8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3,4-dihydrochromene-5,7-dione |
| SMILES (Canonical) | CC(=CCC1CC2(C(=O)C(C(=O)C(=C2OC1(C)C)C(=O)C3=CC(=C(C=C3)O)O)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C |
| SMILES (Isomeric) | CC(=CC[C@H]1C[C@]2(C(=O)[C@@H](C(=O)C(=C2OC1(C)C)C(=O)C3=CC(=C(C=C3)O)O)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C |
| InChI | InChI=1S/C38H50O6/c1-22(2)11-14-27(25(7)8)20-38-21-28(16-12-23(3)4)37(9,10)44-36(38)32(33(41)26-15-18-30(39)31(40)19-26)34(42)29(35(38)43)17-13-24(5)6/h11-13,15,18-19,27-29,39-40H,7,14,16-17,20-21H2,1-6,8-10H3/t27-,28-,29+,38-/m0/s1 |
| InChI Key | KUESLMSPVYLPDD-FJROBMQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50O6 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of (3S,4aR,6S)-8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3,4-dihydrochromene-5,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/81a4c4b0-863b-11ee-aada-5544e62e69e2.jpg "2D Structure of (3S,4aR,6S)-8-(3,4-dihydroxybenzoyl)-2,2-dimethyl-3,6-bis(3-methylbut-2-enyl)-4a-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3,4-dihydrochromene-5,7-dione")
| 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 | 99.66% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.07% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.84% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.16% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.05% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.83% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.95% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.61% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.58% | 91.07% |
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 mannii |
| PubChem | 162978776 |
| LOTUS | LTS0049333 |
| wikiData | Q105146114 |