(1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,16-triol
| Internal ID | 28a8178f-1f8e-4076-9dd7-32a69e31288e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,16-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)O)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@H](C5)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| InChI | InChI=1S/C33H56O10/c1-16(15-41-30-29(39)28(38)27(37)25(14-34)42-30)7-10-33(40)17(2)26-24(43-33)12-21-19-6-5-18-11-22(35)23(36)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-40H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1 |
| InChI Key | CIJANMYJPLYQOK-OKDRTZSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O10 |
| Molecular Weight | 612.80 g/mol |
| Exact Mass | 612.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4950f470-87bf-11ee-af63-39c9576e9659.jpg "2D Structure of (1R,2R,4S,6S,7S,8R,9S,12S,13S,15S,16S,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icosane-6,15,16-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.52% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.32% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.09% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.25% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.95% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.19% | 98.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.53% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.31% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.09% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.08% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 90.77% | 96.01% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.52% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.66% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.16% | 95.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.41% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.28% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.56% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.30% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.74% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.31% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.03% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.73% | 98.46% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.52% | 97.93% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.17% | 92.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.14% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.09% | 92.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.75% | 97.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.22% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.19% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.03% | 96.47% |
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.
| Dioscorea tokoro |
| PubChem | 162967655 |
| LOTUS | LTS0060570 |
| wikiData | Q104959834 |