3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-methoxy-5-methylchromen-2-one
Internal ID | 8e7088bb-42b7-4f5d-9d2d-928c99e1283b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-methoxy-5-methylchromen-2-one |
SMILES (Canonical) | CC1CCC2C1C(OC(=C2C)C(=O)CC(C)C)C3=C(C4=C(C=CC=C4OC3=O)C)OC |
SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC(=C2C)C(=O)CC(C)C)C3=C(C4=C(C=CC=C4OC3=O)C)OC |
InChI | InChI=1S/C26H32O5/c1-13(2)12-18(27)23-16(5)17-11-10-15(4)20(17)25(31-23)22-24(29-6)21-14(3)8-7-9-19(21)30-26(22)28/h7-9,13,15,17,20,25H,10-12H2,1-6H3/t15-,17+,20+,25+/m0/s1 |
InChI Key | KQGAIGDLVVMDTI-BWIYXDQASA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H32O5 |
Molecular Weight | 424.50 g/mol |
Exact Mass | 424.22497412 g/mol |
Topological Polar Surface Area (TPSA) | 61.80 Ų |
XlogP | 5.20 |
There are no found synonyms. |
![2D Structure of 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-methoxy-5-methylchromen-2-one 2D Structure of 3-[(1R,4aS,7S,7aR)-4,7-dimethyl-3-(3-methylbutanoyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]-4-methoxy-5-methylchromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1f187540-8579-11ee-8872-9bc2318e9e10.jpg)
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.39% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.52% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.63% | 93.56% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.36% | 94.80% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.63% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
CHEMBL2535 | P11166 | Glucose transporter | 83.26% | 98.75% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.53% | 96.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.30% | 99.17% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.02% | 96.77% |
CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.66% | 93.65% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.52% | 96.00% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.32% | 83.82% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.13% | 94.73% |
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.
Lycoseris triplinervia |
PubChem | 162963333 |
LOTUS | LTS0202598 |
wikiData | Q105314172 |