(1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | c0e19c8f-7a1e-4cac-b9d0-c0e4a2e9c35a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(O[C@H]3OC)O)O)O)C |
| InChI | InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17+,19-,20-,21+/m0/s1 |
| InChI Key | UHERRNNNKBWWKU-WALFAIENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/99d75760-8283-11ee-b6f7-e73f81759a96.jpg "2D Structure of (1R,2S,5S,8R,9S,10S,11R,15S,16R,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.47% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.30% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.78% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.92% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.75% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.41% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.99% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.36% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.30% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.25% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 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 adenolomus |
| Isodon phyllostachys |
| Isodon rubescens |
| Isodon ternifolius |
| Isodon xerophilus |
| PubChem | 101663493 |
| LOTUS | LTS0017080 |
| wikiData | Q105272837 |