Furostane base + 1O, O-Hex, O-Hex-Hex
Internal ID | a7058528-84a6-4ac9-94c4-96d021436374 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[4-[16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
InChI | InChI=1S/C45H76O20/c1-18(17-59-40-37(56)34(53)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-42-39(36(55)33(52)29(16-48)63-42)64-41-38(57)35(54)32(51)28(15-47)62-41/h18-42,46-58H,5-17H2,1-4H3 |
InChI Key | FRVIYMUWTVFMSJ-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C45H76O20 |
Molecular Weight | 937.10 g/mol |
Exact Mass | 936.49299481 g/mol |
Topological Polar Surface Area (TPSA) | 328.00 Ų |
XlogP | -0.30 |
There are no found synonyms. |

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 | 98.41% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.29% | 96.21% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.78% | 96.61% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.60% | 92.86% |
CHEMBL220 | P22303 | Acetylcholinesterase | 94.34% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.53% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.40% | 95.93% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.78% | 98.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.88% | 98.10% |
CHEMBL204 | P00734 | Thrombin | 90.83% | 96.01% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.74% | 93.18% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.57% | 92.98% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.01% | 90.17% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.71% | 97.93% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.39% | 95.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.77% | 95.58% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.57% | 97.79% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.43% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.89% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.71% | 97.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.43% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.02% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.81% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.14% | 96.38% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.08% | 97.29% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.90% | 93.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.66% | 92.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.42% | 96.47% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 83.19% | 97.64% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.74% | 91.03% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.72% | 95.38% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.67% | 100.00% |
CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.45% | 92.38% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.39% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.31% | 97.14% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.00% | 92.78% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.57% | 98.46% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.13% | 96.43% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.96% | 96.67% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.24% | 99.00% |
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 macrostemon |
PubChem | 74029753 |
LOTUS | LTS0074662 |
wikiData | Q105000458 |