12,12a-dihydroxy-8-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one
Internal ID | 9d01699d-fc29-44a1-a8ce-417f54fb21aa |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids |
IUPAC Name | 12,12a-dihydroxy-8-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one |
SMILES (Canonical) | CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5CC(C6(CC=CC(=O)C6(C5CC4)C)O)O |
SMILES (Isomeric) | CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5CC(C6(CC=CC(=O)C6(C5CC4)C)O)O |
InChI | InChI=1S/C28H36O6/c1-15(21-14-25(2)27(4,34-25)24(31)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23(30)28(32)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3 |
InChI Key | KGRNYSOJSLFYHU-UHFFFAOYSA-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) | 99.50 Ų |
XlogP | 2.50 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.32% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.68% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.74% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.68% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.31% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.85% | 96.77% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.17% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.39% | 95.89% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.79% | 90.24% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.32% | 85.11% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.95% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.51% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.69% | 92.62% |
CHEMBL220 | P22303 | Acetylcholinesterase | 83.53% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.85% | 93.40% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.84% | 90.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
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.
Mandragora officinarum |
Salpichroa origanifolia |
PubChem | 162876200 |
LOTUS | LTS0097582 |
wikiData | Q105140946 |