(1S,2R,5R,7S,8S,9R,10R,11S,15R,16S,18S)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
| Internal ID | 1b76edff-2d6a-4eb1-9cfa-35608dad18c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2R,5R,7S,8S,9R,10R,11S,15R,16S,18S)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5O)(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)[C@@H]5O)(O[C@@H]3OC)O)O)O)C |
| InChI | InChI=1S/C21H32O7/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/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15+,16-,17+,19-,20-,21+/m1/s1 |
| InChI Key | IGWYEXHQPGSZHK-CBUOEZGDSA-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) | 120.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,7S,8S,9R,10R,11S,15R,16S,18S)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/7793e8c0-84a4-11ee-802a-2d1f08e5d528.jpg "2D Structure of (1S,2R,5R,7S,8S,9R,10R,11S,15R,16S,18S)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol")
| 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 | 94.60% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.61% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.86% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.93% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.40% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.32% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.45% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.21% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.99% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.35% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 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 | 162945783 |
| LOTUS | LTS0070970 |
| wikiData | Q105112853 |