Fistuloside B
Internal ID | dd00a49c-d024-4768-853e-74cf3c372fd4 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[5-hydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3 |
InChI Key | HCWNBMHHBWNUPV-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C45H72O18 |
Molecular Weight | 901.00 g/mol |
Exact Mass | 900.47186544 g/mol |
Topological Polar Surface Area (TPSA) | 276.00 Ų |
XlogP | 0.40 |
CHEBI:191462 |
DTXSID701104111 |
(2alpha,3beta,25R)-2-Hydroxyspirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-galactopyranoside |
142287-77-2 |
2-[5-hydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 98.74% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.53% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.38% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.68% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.29% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.70% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.27% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.16% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.10% | 91.24% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.04% | 95.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.99% | 89.05% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.81% | 93.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.20% | 90.17% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.18% | 98.10% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.69% | 94.08% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.78% | 95.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.67% | 94.73% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.34% | 92.86% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.91% | 95.38% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.84% | 95.83% |
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 fistulosum |
PubChem | 131752506 |
LOTUS | LTS0054932 |
wikiData | Q105026026 |