(1S,2S,5R,6S,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione
| Internal ID | b8c8815d-f3a2-4673-8400-3b81497f26df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5R,6S,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione |
| SMILES (Canonical) | CC1(C=CC(=O)C23C1C(C(C45C2CCC(C4)C(C5=O)COC)(OC3)O)O)C |
| SMILES (Isomeric) | CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)[C@H](C5=O)COC)(OC3)O)O)C |
| InChI | InChI=1S/C21H28O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h6-7,11-13,15,17,24-25H,4-5,8-10H2,1-3H3/t11-,12-,13+,15-,17+,19-,20+,21-/m1/s1 |
| InChI Key | GRVKDXCMPKWIPB-UTPWSMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,6S,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8a741830-8639-11ee-9c2e-1f84eff8cf1e.jpg "2D Structure of (1S,2S,5R,6S,8S,9S,10S,11R)-9,10-dihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione")
| 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 | 98.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.05% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.61% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.73% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.87% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.72% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.07% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.78% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.04% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.99% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.20% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.92% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
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 eriocalyx |
| PubChem | 21593825 |
| LOTUS | LTS0251063 |
| wikiData | Q105016592 |