(1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | fe438b58-c5f2-4b80-baad-a5d8f9776efb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(C5=O)CO)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)[C@H](C5=O)CO)(OC3)O)O)O)C |
| InChI | InChI=1S/C20H30O7/c1-17(2)6-5-12(22)18-8-27-20(26,16(25)13(17)18)19-11(18)4-3-9(14(19)23)10(7-21)15(19)24/h9-14,16,21-23,25-26H,3-8H2,1-2H3/t9-,10+,11-,12-,13+,14+,16-,18+,19+,20+/m0/s1 |
| InChI Key | MACHVLUWIKEBPJ-MNELIQDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/8dca2bc0-850e-11ee-add2-d7663a3d5970.jpg "2D Structure of (1S,2S,5S,6S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-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 | 96.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.30% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.18% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.54% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.00% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.81% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.66% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.40% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.94% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.82% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.55% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.27% | 89.34% |
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.
| Isodon rubescens |
| PubChem | 102189514 |
| LOTUS | LTS0204712 |
| wikiData | Q105160271 |