[(1S,1'R,3'S,5R,6S,7R,9S,11R)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
Internal ID | 7a25db5b-72df-486b-8d69-8cb5df39c0bd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [(1S,1'R,3'S,5R,6S,7R,9S,11R)-3',7,11-triacetyloxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
SMILES (Canonical) | CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
SMILES (Isomeric) | CC(=O)OC[C@H]1[C@@]2(COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)[C@H]4OC(=O)C)OC(=O)C)[C@H](CCC1(C)C)OC(=O)C |
InChI | InChI=1S/C28H38O10/c1-14-19-10-20(36-16(3)30)23-27(11-19,24(14)38-18(5)32)25(33)35-13-28(23)21(12-34-15(2)29)26(6,7)9-8-22(28)37-17(4)31/h19-24H,1,8-13H2,2-7H3/t19-,20-,21-,22+,23-,24-,27+,28+/m1/s1 |
InChI Key | JWCMFGSMZWWYAM-MFXRFRPISA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H38O10 |
Molecular Weight | 534.60 g/mol |
Exact Mass | 534.24649740 g/mol |
Topological Polar Surface Area (TPSA) | 132.00 Ų |
XlogP | 2.30 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.99% | 83.82% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.13% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.58% | 96.43% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.40% | 97.28% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.38% | 99.23% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.86% | 91.07% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.78% | 89.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.21% | 97.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.69% | 90.17% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.40% | 98.75% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.17% | 94.75% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.32% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.60% | 93.04% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.87% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.91% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.48% | 92.50% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.81% | 94.80% |
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 | 162996778 |
LOTUS | LTS0049456 |
wikiData | Q105136081 |