(2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | 47cbd815-2ce8-49d3-852d-cf9438702c6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(C5=O)COC)O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H](C23[C@@H]1[C@@H]([C@]([C@]45[C@@H]2[C@H](C[C@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)O)C |
| InChI | InChI=1S/C21H32O7/c1-18(2)5-4-13(23)19-9-28-21(26,17(25)15(18)19)20-7-10(6-12(22)14(19)20)11(8-27-3)16(20)24/h10-15,17,22-23,25-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15-,17+,19?,20+,21-/m1/s1 |
| InChI Key | JXNJRPBFAVZWNL-LQNWKLAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O7 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-6-(methoxymethyl)-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/ceddfa50-8658-11ee-b26c-81b90e8a0091.jpg "2D Structure of (2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-6-(methoxymethyl)-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 | 96.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.54% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.67% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.79% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.08% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.74% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.99% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.20% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.71% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.36% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.34% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.17% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.74% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.39% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.84% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.52% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.06% | 91.24% |
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 parvifolius |
| Isodon rubescens |
| PubChem | 163193232 |
| LOTUS | LTS0216759 |
| wikiData | Q105136664 |