16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
Internal ID | ef4350ba-9a6d-4e71-a5f7-041312133419 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-24,26-36,40,42-46H,6-16H2,1-5H3 |
InChI Key | FYRWUOIGVXELML-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H62O13 |
Molecular Weight | 738.90 g/mol |
Exact Mass | 738.41904203 g/mol |
Topological Polar Surface Area (TPSA) | 194.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one 2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/c3eed4e0-8462-11ee-aec5-edf6a0f6c194.jpg)
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 | 98.47% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.93% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.92% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.69% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.87% | 96.61% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.75% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.45% | 93.04% |
CHEMBL237 | P41145 | Kappa opioid receptor | 87.19% | 98.10% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.00% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 86.95% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.22% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.05% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.51% | 95.93% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.50% | 96.77% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.42% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.65% | 96.21% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.38% | 92.32% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.85% | 95.58% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.26% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.45% | 95.56% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.22% | 97.50% |
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.
Solanum incanum |
PubChem | 162966434 |
LOTUS | LTS0204350 |
wikiData | Q105004673 |