2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 577ac0c8-b84b-47d6-9d20-1b304a98d756 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(CO2)(CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(CO2)(CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C56H92O28/c1-21-7-10-56(74-18-21)22(2)34-29(84-56)12-26-24-6-5-23-11-28(27(62)13-54(23,4)25(24)8-9-53(26,34)3)75-48-41(69)38(66)43(32(16-59)78-48)80-51-46(83-49-40(68)37(65)35(63)30(14-57)76-49)45(36(64)31(15-58)77-51)82-50-42(70)39(67)44(33(17-60)79-50)81-52-47(71)55(72,19-61)20-73-52/h21-52,57-72H,5-20H2,1-4H3 |
| InChI Key | COBZLHMDIHCUIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H92O28 |
| Molecular Weight | 1213.30 g/mol |
| Exact Mass | 1212.57751227 g/mol |
| Topological Polar Surface Area (TPSA) | 434.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/08a835c0-867e-11ee-8a5d-477486f783b7.jpg "2D Structure of 2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.96% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.02% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.62% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.23% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.90% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.25% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.16% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.11% | 86.92% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.15% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.37% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.14% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.13% | 97.86% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.91% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.92% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.99% | 91.24% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.74% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.36% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.17% | 95.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.80% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.18% | 97.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.00% | 95.83% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.95% | 99.17% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.54% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.36% | 94.08% |
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.
| Chlorophytum comosum |
| PubChem | 163031580 |
| LOTUS | LTS0128797 |
| wikiData | Q104966696 |