(3aS,7R,9aR)-7-hydroxy-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
| Internal ID | 1be4b885-9e54-45a0-99b1-26ccc347cf47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aS,7R,9aR)-7-hydroxy-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC(CCC=C(C)C)C1=CCC2(C1CC3=C(O2)CCC(C3=O)O)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)C1=CC[C@]2([C@@H]1CC3=C(O2)CC[C@H](C3=O)O)C |
| InChI | InChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-19(24-21)9-8-18(22)20(16)23/h6,10,14,17-18,22H,5,7-9,11-12H2,1-4H3/t14-,17+,18+,21-/m0/s1 |
| InChI Key | JNGUWPGWCNEMPR-JPCHKZQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (3aS,7R,9aR)-7-hydroxy-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/02fcf5a0-85d0-11ee-af63-c9cc38fd0957.jpg "2D Structure of (3aS,7R,9aR)-7-hydroxy-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.97% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.23% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.92% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.52% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.09% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.77% | 97.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.06% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.75% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.17% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.15% | 94.75% |
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.
| There are no matching plants. |
| PubChem | 163186430 |
| LOTUS | LTS0127471 |
| wikiData | Q105131902 |