Furostane base-2H + O-Hex, O-Hex-dHex-dHex
| Internal ID | 18f6f1f2-b56a-4f7b-87fd-2922f7bc45e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O |
| InChI | InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3 |
| InChI Key | LVTJOONKWUXEFR-UHFFFAOYSA-N |
| Popularity | 58 references in papers |
| Molecular Formula | C51H84O22 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 346.00 Ų |
| XlogP | -1.30 |
| NSC698796 |
| Saponin C? |
| DTXSID101099899 |
| NSC 698796 |
| LS-15500 |
| Furostane base -2H + O-Hex, O-Hex-dHex-dHex |
| 161659-81-0 |
| 2-[4-hydroxy-2-(hydroxymethyl)-6-[hydroxy-trimethyl-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl][?]yl]oxy-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol |
| 26-(Hexopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2,4-bis-O-(6-deoxyhexopyranosyl)hexopyranoside |
| beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]- |
| 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 | 98.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.10% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.63% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.67% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.44% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.26% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.37% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.29% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.34% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.91% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.79% | 94.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.34% | 97.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.90% | 98.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.58% | 98.46% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.16% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.86% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.10% | 98.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.98% | 97.79% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.92% | 95.00% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 81.91% | 87.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.48% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.93% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.77% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.27% | 92.50% |
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.
| PubChem | 500375 |
| LOTUS | LTS0160471 |
| wikiData | Q105158057 |