methyl (3S,3aS,3bS,4R,5aR,6S,8aR,8bR,10aR)-3,4-dihydroxy-6-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-carboxylate
Internal ID | 6e74cf17-fb94-4ca1-97f9-e7f4e29f7ad5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | methyl (3S,3aS,3bS,4R,5aR,6S,8aR,8bR,10aR)-3,4-dihydroxy-6-[(2R)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-carboxylate |
SMILES (Canonical) | CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(=O)C4(C)C)(C(=O)OC)O)C)C)O)C)O)C |
SMILES (Isomeric) | CC(=CC(=O)C[C@](C)([C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3([C@](C(=O)C4(C)C)(C(=O)OC)O)C)C)O)C)O)C |
InChI | InChI=1S/C31H48O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)24(34)31(37,25(35)38-9)30(22,23)8/h14,19-23,33,36-37H,10-13,15-16H2,1-9H3/t19-,20+,21+,22-,23-,27+,28+,29+,30-,31-/m0/s1 |
InChI Key | OOCMSYOXAFXUFK-OFGCFZLPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H48O7 |
Molecular Weight | 532.70 g/mol |
Exact Mass | 532.34000387 g/mol |
Topological Polar Surface Area (TPSA) | 121.00 Ų |
XlogP | 4.70 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.12% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.93% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.10% | 91.07% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.30% | 82.69% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.44% | 89.34% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.96% | 97.79% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.02% | 90.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.78% | 94.23% |
CHEMBL5028 | O14672 | ADAM10 | 84.68% | 97.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.43% | 91.24% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.35% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.85% | 97.14% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.69% | 97.28% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.11% | 100.00% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.93% | 91.03% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.41% | 97.05% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.09% | 94.75% |
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.
Viburnum dilatatum |
PubChem | 15329754 |
LOTUS | LTS0268907 |
wikiData | Q105195298 |