CID 196551
Internal ID | a88c3d9f-7154-464b-821b-2c164945cc5f |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | [(2R,4S,9R,10S,16S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
SMILES (Canonical) | CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C |
SMILES (Isomeric) | CC(=O)O[C@H]1C2CC[C@@H]3C1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C |
InChI | InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13?,14-,15+,17+,19-,21-,22?/m0/s1 |
InChI Key | LSUXOKVMORWDLT-FFQMZICYSA-N |
Popularity | 10 references in papers |
Molecular Formula | C22H30O5 |
Molecular Weight | 374.50 g/mol |
Exact Mass | 374.20932405 g/mol |
Topological Polar Surface Area (TPSA) | 80.70 Ų |
XlogP | 2.30 |
DTXSID501001286 |
AKOS037515333 |
7-Hydroxy-3,15-dioxokaur-16-en-14-yl acetate |
Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7alpha,14R)- |
![2D Structure of CID 196551 2D Structure of CID 196551](https://plantaedb.com/storage/docs/compounds/2023/11/cid-196551.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.96% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.16% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.30% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.89% | 82.69% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.48% | 95.50% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.71% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.50% | 91.24% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.41% | 93.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.04% | 90.17% |
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 japonicus |
Isodon pharicus |
PubChem | 196551 |
LOTUS | LTS0012697 |
wikiData | Q82995162 |