(1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde
Internal ID | 37b733a8-c807-4aa8-822b-8bfe1ba929b3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | (1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde |
SMILES (Canonical) | CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C=O |
SMILES (Isomeric) | C[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C=O |
InChI | InChI=1S/C20H26O6/c1-10-11-4-5-12-18-7-3-6-17(2,8-21)13(18)16(24)20(25,26-9-18)19(12,14(10)22)15(11)23/h8,11-13,15-16,23-25H,1,3-7,9H2,2H3/t11-,12-,13+,15+,16-,17+,18+,19-,20+/m0/s1 |
InChI Key | KWUSDDQPYFRBOH-NNCBBUSBSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C20H26O6 |
Molecular Weight | 362.40 g/mol |
Exact Mass | 362.17293854 g/mol |
Topological Polar Surface Area (TPSA) | 104.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
![2D Structure of (1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde 2D Structure of (1R,2S,5S,8R,9S,10S,11S,12S,18R)-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-12-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/9c7747d0-873d-11ee-a106-959beacbb1c4.jpg)
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 | 97.84% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.52% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.67% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.32% | 91.19% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.29% | 97.05% |
CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.17% | 99.29% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.38% | 93.00% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.51% | 95.38% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.33% | 93.40% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.54% | 96.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.14% | 82.69% |
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 parvifolius |
PubChem | 163020148 |
LOTUS | LTS0127267 |
wikiData | Q105302302 |