(1R,2S,4S,5R,8R,9S,10S,11R,18R)-4,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | dc2ef147-e7b3-408d-97b1-06d1a53bec2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,4S,5R,8R,9S,10S,11R,18R)-4,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCCC23C1C(C(C45C2CC(C(C4O)C(=C)C5=O)O)(OC3)O)O)C |
| SMILES (Isomeric) | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2C[C@@H]([C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C |
| InChI | InChI=1S/C20H28O6/c1-9-12-10(21)7-11-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(11,14(9)22)15(12)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,15+,16-,18+,19-,20+/m0/s1 |
| InChI Key | AHRZZQSFNPQQGZ-JDOSLZDOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5R,8R,9S,10S,11R,18R)-4,9,10,18-tetrahydroxy-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/2023/11/34365600-8735-11ee-920a-cf1d829ccf9b.jpg "2D Structure of (1R,2S,4S,5R,8R,9S,10S,11R,18R)-4,9,10,18-tetrahydroxy-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 | 96.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.22% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.52% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.77% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.89% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.02% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.52% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.52% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.26% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.24% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.01% | 99.23% |
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 phyllostachys |
| PubChem | 24813699 |
| LOTUS | LTS0259683 |
| wikiData | Q104912419 |