(1S,2S,5S,8S,9R,11R,15S,16R,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | 504fc18c-465d-44ec-8b7d-0175fb1f1521 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5S,8S,9R,11R,15S,16R,18R)-15,18-dihydroxy-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(C23C1CC(C45C2CCC(C4O)C(=C)C5=O)OC3OC)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@H]3OC)O)C |
| InChI | InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,18+,20+,21-/m0/s1 |
| InChI Key | HZXIWBLGRBHNQF-HWZCDQJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,8S,9R,11R,15S,16R,18R)-15,18-dihydroxy-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/2023/11/37c4acf0-8580-11ee-b470-79d7367c67a8.jpg "2D Structure of (1S,2S,5S,8S,9R,11R,15S,16R,18R)-15,18-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.33% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.72% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.53% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.18% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.25% | 96.77% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.84% | 97.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.76% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.17% | 96.43% |
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 excisoides |
| Isodon japonicus |
| Isodon umbrosus |
| Isodon weisiensis |
| PubChem | 162960861 |
| LOTUS | LTS0074329 |
| wikiData | Q105035935 |