Furostane base-2H + 1O, O-Hex, O-Hex-dHex
Internal ID | b01d4582-f736-4b68-9128-90b672d5e250 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[2-[4-[6,16-dihydroxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O |
InChI | InChI=1S/C45H74O19/c1-18(17-58-42-39(36(54)33(51)28(16-47)61-42)63-40-37(55)34(52)31(49)20(3)59-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(48)13-29(44(21,5)24(23)9-10-43(25,30)4)62-41-38(56)35(53)32(50)27(15-46)60-41/h6,18-20,22-42,46-57H,7-17H2,1-5H3 |
InChI Key | MYVJSVSGFJDUAQ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H74O19 |
Molecular Weight | 919.10 g/mol |
Exact Mass | 918.48243013 g/mol |
Topological Polar Surface Area (TPSA) | 307.00 Ų |
XlogP | -0.60 |
There are no found synonyms. |
![2D Structure of Furostane base-2H + 1O, O-Hex, O-Hex-dHex 2D Structure of Furostane base-2H + 1O, O-Hex, O-Hex-dHex](https://plantaedb.com/storage/docs/compounds/2023/11/furostane-base-2h-1o-o-hex-o-hex-dhex.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 |
---|---|---|---|---|
CHEMBL226 | P30542 | Adenosine A1 receptor | 98.41% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.46% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.97% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.17% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.92% | 90.17% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.29% | 92.86% |
CHEMBL2581 | P07339 | Cathepsin D | 87.29% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.00% | 96.61% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.99% | 98.46% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 85.51% | 98.35% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.86% | 98.05% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.67% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.17% | 94.73% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.61% | 97.25% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.60% | 96.31% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.21% | 92.50% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 80.84% | 87.38% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.33% | 97.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.25% | 96.00% |
CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.23% | 95.00% |
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.
Allium ascalonicum |
Allium cepa |
Allium triquetrum |
PubChem | 76448345 |
LOTUS | LTS0028866 |
wikiData | Q105175209 |