[(1S,2S,5R,7R,8S,9S,10S,11R,12R,15S)-7,9,10,15-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
| Internal ID | 1f12584b-c0b9-4acf-a857-a0b2dd467b64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5R,7R,8S,9S,10S,11R,12R,15S)-7,9,10,15-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C |
| InChI | InChI=1S/C22H32O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22-/m1/s1 |
| InChI Key | JCFNABVWPGSVJZ-DJTNRQJWSA-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 | 0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5R,7R,8S,9S,10S,11R,12R,15S)-7,9,10,15-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7ba43020-867b-11ee-aa87-f1fd240dc3e7.jpg "2D Structure of [(1S,2S,5R,7R,8S,9S,10S,11R,12R,15S)-7,9,10,15-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.86% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.73% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.04% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.27% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.87% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.73% | 89.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.43% | 96.95% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 85.00% | 90.48% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.75% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.21% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.82% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.65% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.52% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 82.34% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.70% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.33% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.27% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.02% | 94.75% |
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 angustifolius |
| Isodon oresbius |
| PubChem | 10835290 |
| LOTUS | LTS0076600 |
| wikiData | Q105124773 |