[(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Internal ID | 90dfe350-638e-402a-8c7f-9f697417f9b1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
IUPAC Name | [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1(CCC2(C1)CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C)C)C2O)C)C |
SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@]5([C@@H]4O)CCC(C5)(C)C)C)(C[C@H]([C@@H]([C@@]3(C)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)C |
InChI | InChI=1S/C39H56O7/c1-34(2)16-18-39(22-34)19-17-37(5)25(32(39)43)10-12-30-35(3)21-27(41)33(44)36(4,29(35)14-15-38(30,37)6)23-46-31(42)13-9-24-8-11-26(40)28(20-24)45-7/h8-11,13,20,27,29-30,32-33,40-41,43-44H,12,14-19,21-23H2,1-7H3/t27-,29-,30-,32-,33+,35+,36+,37-,38-,39-/m1/s1 |
InChI Key | HPMISKMGPYJSBC-NWCHEOHOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H56O7 |
Molecular Weight | 636.90 g/mol |
Exact Mass | 636.40260412 g/mol |
Topological Polar Surface Area (TPSA) | 116.00 Ų |
XlogP | 7.20 |
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 | 99.70% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.20% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.59% | 91.07% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.82% | 89.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.21% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.71% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.38% | 92.94% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.60% | 96.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.45% | 92.62% |
CHEMBL2535 | P11166 | Glucose transporter | 85.03% | 98.75% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.48% | 95.17% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.81% | 97.21% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.69% | 91.71% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.01% | 90.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.67% | 99.15% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.60% | 95.50% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.84% | 96.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
CHEMBL3194 | P02766 | Transthyretin | 80.91% | 90.71% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.64% | 94.33% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.42% | 85.30% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.08% | 91.03% |
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.
Leonurus japonicus |
PubChem | 162854780 |
LOTUS | LTS0080256 |
wikiData | Q105031760 |