(3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
| Internal ID | 2d6558de-3584-4b57-baeb-addceac35766 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3(C2C(=O)CC(O3)(C)C=C)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1[C@@H](C[C@@]3([C@@H]2C(=O)C[C@](O3)(C)C=C)C)O)(C)C |
| InChI | InChI=1S/C20H32O3/c1-7-18(4)11-13(21)16-19(5)10-8-9-17(2,3)15(19)14(22)12-20(16,6)23-18/h7,14-16,22H,1,8-12H2,2-6H3/t14-,15+,16-,18+,19+,20-/m1/s1 |
| InChI Key | QSBSWAUSLLQUDV-FCZHJMSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.70 |
| (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one |
| SCHEMBL17474829 |
| DTXSID90557533 |
| 6beta-Hydroxy-8,13-epoxy-labd-14-en-11-one from Coleus forskohlii, >=98% (TLC) |
| (3R,4aR,6R,6aS,10aS,10bR)-3-Ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-naphtho[2,1-b]pyran-1-one |
| 1H-Naphtho[2,1-b]pyran-1-one,3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-,(3R,4aR,6R,6aS,10aS,10bR)- |
![2D Structure of (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ec08e840-874c-11ee-accc-29a91f6af42c.jpg "2D Structure of (3R,4aR,6R,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.36% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.23% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.92% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.05% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.04% | 97.05% |
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.
| Plectranthus barbatus |
| PubChem | 14219443 |
| LOTUS | LTS0116995 |
| wikiData | Q82439480 |