(1R,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one
| Internal ID | d99da1c6-1d33-4db9-a2cc-55216b988a6c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H102O34/c1-21(20-85-55-46(79)42(75)38(71)30(15-64)88-55)8-11-63(84)22(2)36-29(97-63)13-28-26-7-6-24-12-25(9-10-61(24,4)27(26)14-35(69)62(28,36)5)87-57-49(82)44(77)52(34(19-68)91-57)94-60-54(96-58-48(81)43(76)39(72)31(16-65)89-58)53(40(73)32(17-66)90-60)95-59-50(83)45(78)51(33(18-67)92-59)93-56-47(80)41(74)37(70)23(3)86-56/h6,21-23,25-34,36-60,64-68,70-84H,7-20H2,1-5H3/t21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59-,60-,61-,62+,63-/m0/s1 |
| InChI Key | QQVDMXJHZJKCJQ-SEKDLSSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H102O34 |
| Molecular Weight | 1403.50 g/mol |
| Exact Mass | 1402.6252503 g/mol |
| Topological Polar Surface Area (TPSA) | 542.00 Ų |
| XlogP | -7.20 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/b8098590-86bf-11ee-b431-19e645e58745.jpg "2D Structure of (1R,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-10-one")
| 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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.38% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.14% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.52% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.88% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.33% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.84% | 97.29% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.66% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.35% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.15% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.06% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.17% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.93% | 91.24% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.54% | 98.46% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.74% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.43% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.30% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.73% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.40% | 94.23% |
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.
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| There are no matching plants. |
| PubChem | 162846367 |
| LOTUS | LTS0084262 |
| wikiData | Q105226079 |