2-[6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(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-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | e7b73131-94b8-4374-b7f0-31cb8fd49416 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C63H104O31/c1-22-9-14-63(81-21-22)23(2)36-31(94-63)16-30-28-8-7-26-15-27(10-12-61(26,5)29(28)11-13-62(30,36)6)84-57-47(78)43(74)51(35(20-67)87-57)90-60-54(93-59-49(80)52(39(70)32(17-64)85-59)91-56-46(77)42(73)38(69)25(4)83-56)53(40(71)33(18-65)86-60)92-58-48(79)44(75)50(34(19-66)88-58)89-55-45(76)41(72)37(68)24(3)82-55/h22-60,64-80H,7-21H2,1-6H3 |
| InChI Key | RBAZSJZONBOFSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H104O31 |
| Molecular Weight | 1357.50 g/mol |
| Exact Mass | 1356.6561565 g/mol |
| Topological Polar Surface Area (TPSA) | 473.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of 2-[6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(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-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6d46cda0-864a-11ee-83ef-196ec259ef8c.jpg "2D Structure of 2-[6-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(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-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.37% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.49% | 98.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.14% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.00% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.03% | 97.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.10% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.92% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.82% | 89.05% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.15% | 97.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.03% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.01% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.71% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.38% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.88% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.77% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.24% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.99% | 96.77% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.94% | 98.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.59% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.50% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.25% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.57% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.35% | 93.10% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.19% | 95.36% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.08% | 96.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.03% | 98.46% |
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.
| Camassia cusickii |
| PubChem | 85085183 |
| LOTUS | LTS0065214 |
| wikiData | Q105233012 |