2-[[6-[[17-[4,5-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 82a53b77-e02b-4ee8-bb41-0c890c589511 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | 2-[[6-[[17-[4,5-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(CC(C(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)O)C2CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C |
SMILES (Isomeric) | CC(CC(C(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)O)C2CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C |
InChI | InChI=1S/C48H82O19/c1-21(17-25(51)40(61)45(4,5)67-43-39(60)35(56)32(53)27(19-50)64-43)22-13-14-48(8)29-11-9-23-24(46(29,6)15-16-47(22,48)7)10-12-30(44(23,2)3)66-42-38(59)36(57)33(54)28(65-42)20-62-41-37(58)34(55)31(52)26(18-49)63-41/h9,21-22,24-43,49-61H,10-20H2,1-8H3 |
InChI Key | RFCYKIGFXXOWRH-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H82O19 |
Molecular Weight | 963.20 g/mol |
Exact Mass | 962.54503038 g/mol |
Topological Polar Surface Area (TPSA) | 318.00 Ų |
XlogP | 0.40 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.65% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.49% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.83% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.71% | 90.17% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.84% | 96.21% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.80% | 97.14% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.66% | 96.61% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.75% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.77% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.33% | 97.36% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.56% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.93% | 94.73% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.23% | 93.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.01% | 95.93% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.85% | 93.04% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.63% | 93.18% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.19% | 98.05% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.19% | 97.79% |
CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.96% | 87.45% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.71% | 92.78% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.45% | 95.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.17% | 92.50% |
CHEMBL5028 | O14672 | ADAM10 | 80.12% | 97.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.03% | 95.50% |
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.
Momordica charantia |
PubChem | 163094185 |
LOTUS | LTS0271194 |
wikiData | Q105235311 |