Fistuloside B

Details

Top
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

Physical and Chemical Properties

Top
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

Synonyms

Top
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

2D Structure

Top
2D Structure of Fistuloside B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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%

Plants that contains it

Top
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.
Allium fistulosum

Cross-Links

Top
PubChem 131752506
LOTUS LTS0054932
wikiData Q105026026