2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 2dc49bb1-4aac-4999-9f00-46da345d6346 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-39(61)36(58)41(30(16-52)67-45)70-47-43(71-46-38(60)35(57)34(56)29(15-51)66-46)40(62)42(31(17-53)68-47)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3 |
InChI Key | SBTUXKUOKIGYCI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H82O22 |
Molecular Weight | 1035.20 g/mol |
Exact Mass | 1034.52977424 g/mol |
Topological Polar Surface Area (TPSA) | 335.00 Ų |
XlogP | -0.90 |
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 | 98.30% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
CHEMBL233 | P35372 | Mu opioid receptor | 96.43% | 97.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 94.18% | 98.10% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.10% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.71% | 95.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.46% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.99% | 89.05% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.97% | 95.58% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.14% | 97.86% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.72% | 92.86% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.67% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.16% | 92.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.72% | 92.94% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.65% | 96.21% |
CHEMBL204 | P00734 | Thrombin | 85.95% | 96.01% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.56% | 97.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.16% | 100.00% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.41% | 97.31% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.17% | 97.29% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.71% | 95.89% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.56% | 97.79% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 82.32% | 97.64% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.84% | 93.10% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.68% | 91.24% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.33% | 80.33% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.25% | 100.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.17% | 95.36% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.81% | 95.92% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.81% | 96.38% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
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.
Tribulus terrestris |
PubChem | 162842797 |
LOTUS | LTS0167121 |
wikiData | Q105249715 |