[(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
| Internal ID | 00df30bc-a8a1-4424-8567-43ab7cde7322 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7,9,18-trihydroxy-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(C45C3CCC(C4O)C(=C)C5O)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]3CC[C@H]([C@H]4O)C(=C)[C@H]5O)O |
| InChI | InChI=1S/C22H32O6/c1-11-13-6-7-14-20-9-5-8-19(3,4)15(20)18(28-12(2)23)22(26,27-10-20)21(14,16(11)24)17(13)25/h13-18,24-26H,1,5-10H2,2-4H3/t13-,14-,15+,16+,17+,18-,20+,21-,22+/m0/s1 |
| InChI Key | MYVKBFBIDRWUTH-HDNZNBLDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7,9,18-trihydroxy-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/f6dcaf40-835e-11ee-a5e5-5f1c14fb83a6.jpg "2D Structure of [(1R,2S,5S,7R,8R,9S,10S,11R,18R)-7,9,18-trihydroxy-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 | 97.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.87% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.39% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.05% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.99% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.55% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.36% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.91% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.82% | 96.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.63% | 83.82% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.86% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.82% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.77% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.98% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
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 | 163022518 |
| LOTUS | LTS0275083 |
| wikiData | Q105175214 |