[(2S,3S,5S)-2-[(4bR,6R,6aR,10aR,10bS)-6,6a-dihydroxy-10a-methyl-10-oxo-5,6,7,10b,11,12-hexahydro-4bH-chrysen-2-yl]-5-methyl-6-oxoheptan-3-yl] formate
Internal ID | 70aa444b-7ac3-4f24-867c-7bf7c2bd0db0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids |
IUPAC Name | [(2S,3S,5S)-2-[(4bR,6R,6aR,10aR,10bS)-6,6a-dihydroxy-10a-methyl-10-oxo-5,6,7,10b,11,12-hexahydro-4bH-chrysen-2-yl]-5-methyl-6-oxoheptan-3-yl] formate |
SMILES (Canonical) | CC(CC(C(C)C1=CC2=C(C=C1)C3CC(C4(CC=CC(=O)C4(C3CC2)C)O)O)OC=O)C(=O)C |
SMILES (Isomeric) | C[C@@H](C[C@@H]([C@@H](C)C1=CC2=C(C=C1)[C@@H]3C[C@H]([C@]4(CC=CC(=O)[C@@]4([C@H]3CC2)C)O)O)OC=O)C(=O)C |
InChI | InChI=1S/C28H36O6/c1-16(18(3)30)12-24(34-15-29)17(2)19-7-9-21-20(13-19)8-10-23-22(21)14-26(32)28(33)11-5-6-25(31)27(23,28)4/h5-7,9,13,15-17,22-24,26,32-33H,8,10-12,14H2,1-4H3/t16-,17-,22-,23-,24-,26+,27-,28-/m0/s1 |
InChI Key | WWSUYOFXTFJUAP-MCZVVEIFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H36O6 |
Molecular Weight | 468.60 g/mol |
Exact Mass | 468.25118886 g/mol |
Topological Polar Surface Area (TPSA) | 101.00 Ų |
XlogP | 3.40 |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.51% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.67% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.01% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.84% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.02% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.38% | 90.24% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.79% | 95.69% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.40% | 90.71% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.73% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.53% | 92.62% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.43% | 91.24% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.15% | 89.50% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.53% | 94.00% |
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.
Salpichroa origanifolia |
PubChem | 101999890 |
LOTUS | LTS0089978 |
wikiData | Q105314262 |