[(1R,2S,3S,5S,7R,8R,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
| Internal ID | fba014e0-0cce-4106-8dc8-1a675a0859c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,3S,5S,7R,8R,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC23COC1(C45C3C(CC(C4O)C(=C)C5O)O)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O |
| InChI | InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22+/m0/s1 |
| InChI Key | SCQGHCFEGSHMDK-RNJVMHTRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5S,7R,8R,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bcf961b0-85b3-11ee-88c0-532d7edd66bb.jpg "2D Structure of [(1R,2S,3S,5S,7R,8R,9S,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate")
| 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 | 97.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.87% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.63% | 82.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.16% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.16% | 97.79% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.29% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.02% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.00% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.08% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.20% | 89.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.14% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.05% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.47% | 96.95% |
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 |
| Isodon xerophilus |
| PubChem | 162960910 |
| LOTUS | LTS0150055 |
| wikiData | Q105250351 |