(1'S,4'S,4aS,8R,9'S,10'R,11bS,12'R)-4,4,5',5',9',11b-hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-one
| Internal ID | 47af4126-46b0-454f-bbca-ab0e940aae3a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1'S,4'S,4aS,8R,9'S,10'R,11bS,12'R)-4,4,5',5',9',11b-hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O2/c1-24(2)27-23-39-18-13-32-36(5,6)15-10-17-38(32,8)33(39)20-26(27)22-40(39)29-19-25-11-12-31-35(3,4)14-9-16-37(31,7)28(25)21-30(29)42-34(40)41/h19,21,23-24,26,31-33H,9-18,20,22H2,1-8H3/t26-,31+,32+,33-,37-,38+,39+,40-/m1/s1 |
| InChI Key | DQKYSQJGKXKAKP-AJCOMQSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 11.90 |
| There are no found synonyms. |
![2D Structure of (1'S,4'S,4aS,8R,9'S,10'R,11bS,12'R)-4,4,5',5',9',11b-hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/7fe6e7c0-8379-11ee-b4cf-03f3ace65002.jpg "2D Structure of (1'S,4'S,4aS,8R,9'S,10'R,11bS,12'R)-4,4,5',5',9',11b-hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.11% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.40% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.50% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.16% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.01% | 93.99% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.95% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.34% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.75% | 95.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.61% | 99.18% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.75% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.82% | 96.77% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.86% | 96.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.26% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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.
| Didymocheton lenticellare |
| PubChem | 101282293 |
| LOTUS | LTS0080716 |
| wikiData | Q104987008 |