1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
Internal ID | e7eff759-8288-4316-88b8-b44171d70c95 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
IUPAC Name | 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone |
SMILES (Canonical) | CC1CCCC2=CC3=C(C(=C12)C)C(=C(O3)OC4=C(CC5(C(CCCC5C4)C)C)C(=O)C)C |
SMILES (Isomeric) | C[C@H]1CCCC2=CC3=C(C(=C12)C)C(=C(O3)OC4=C(C[C@@]5([C@H](CCC[C@@H]5C4)C)C)C(=O)C)C |
InChI | InChI=1S/C29H38O3/c1-16-9-7-11-21-13-25-27(18(3)26(16)21)19(4)28(32-25)31-24-14-22-12-8-10-17(2)29(22,6)15-23(24)20(5)30/h13,16-17,22H,7-12,14-15H2,1-6H3/t16-,17-,22+,29+/m0/s1 |
InChI Key | UGDVDUDNGSZKIS-HRVVTOCWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H38O3 |
Molecular Weight | 434.60 g/mol |
Exact Mass | 434.28209507 g/mol |
Topological Polar Surface Area (TPSA) | 39.40 Ų |
XlogP | 8.30 |
There are no found synonyms. |
![2D Structure of 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone 2D Structure of 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/081c46f0-827e-11ee-a107-07e4bd7bb601.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.94% | 89.00% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 93.85% | 95.62% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.90% | 93.04% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.08% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.61% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.98% | 86.33% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.84% | 89.05% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.71% | 92.94% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.86% | 91.49% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.43% | 95.89% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.24% | 95.78% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.75% | 97.53% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.25% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.16% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.49% | 83.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.36% | 99.17% |
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.
Ligularia muliensis |
PubChem | 46193475 |
LOTUS | LTS0101961 |
wikiData | Q103818726 |