(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-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-6-methyloxane-3,4,5-triol
Internal ID | 741f996b-2fa2-494a-b5f3-d0d99201a8a7 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-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-6-methyloxane-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)C)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C39H64O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h18-36,40-45H,6-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39+/m0/s1 |
InChI Key | MFHJQDDEDDFDRP-IETZNKBSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H64O12 |
Molecular Weight | 724.90 g/mol |
Exact Mass | 724.43977747 g/mol |
Topological Polar Surface Area (TPSA) | 177.00 Ų |
XlogP | 3.30 |
There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-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-6-methyloxane-3,4,5-triol 2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-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-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/08657b80-85ad-11ee-8d95-1d45456e614b.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 93.24% | 98.10% |
CHEMBL233 | P35372 | Mu opioid receptor | 93.06% | 97.93% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.82% | 97.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.26% | 96.61% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.48% | 89.05% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.66% | 92.86% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.59% | 95.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.53% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.40% | 95.93% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.96% | 97.86% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.32% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.32% | 92.94% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.08% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.24% | 100.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.93% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.88% | 92.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.58% | 96.21% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.82% | 98.99% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.64% | 96.77% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.09% | 95.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.00% | 95.58% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.97% | 91.71% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.74% | 97.29% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.15% | 98.05% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.98% | 93.10% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.73% | 98.46% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 80.37% | 96.67% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.30% | 86.92% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
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.
Asparagus cochinchinensis |
PubChem | 162872693 |
LOTUS | LTS0151838 |
wikiData | Q105162670 |