(1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-[(2R,4R,5R,6R)-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
Internal ID | da67c165-96f7-43e7-841a-4d0f26afb745 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-[(2R,4R,5R,6R)-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6CC(C(C(O6)C)O)OC7C(C(C(C(O7)C)O)O)O)C)OC1=O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)OC1=O |
InChI | InChI=1S/C34H54O11/c1-14-26-23(44-31(14)40)12-20-18-11-22(21-10-17(35)6-8-33(21,4)19(18)7-9-34(20,26)5)43-25-13-24(27(36)15(2)41-25)45-32-30(39)29(38)28(37)16(3)42-32/h14-30,32,35-39H,6-13H2,1-5H3/t14-,15+,16-,17-,18+,19-,20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+,32-,33+,34-/m0/s1 |
InChI Key | ARZULQNIXPZXSN-ZVOKZGNKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H54O11 |
Molecular Weight | 638.80 g/mol |
Exact Mass | 638.36661253 g/mol |
Topological Polar Surface Area (TPSA) | 164.00 Ų |
XlogP | 2.60 |
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 |
---|---|---|---|---|
CHEMBL204 | P00734 | Thrombin | 96.17% | 96.01% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.06% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.94% | 96.38% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.53% | 96.43% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.63% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.53% | 92.94% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.43% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.91% | 92.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.71% | 97.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.28% | 97.36% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.00% | 92.78% |
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.
Solanum torvum |
PubChem | 162951454 |
LOTUS | LTS0275500 |
wikiData | Q104917690 |