(3S,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
| Internal ID | 2fa314cb-279f-47a9-9a8b-673648f43ef2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (3S,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C(C)(C(CCC(C)(C)O)O)O)O)C)C)C)C3(C)C)COC7C(C(C(C(O7)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C)C)C3(C)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3/t20-,22+,23+,24+,25+,26-,27+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,45-,46+,47-,48-/m0/s1 |
| InChI Key | SDJJKTYFMLJFRO-KNVKVOIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80O20 |
| Molecular Weight | 977.10 g/mol |
| Exact Mass | 976.52429494 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/d8b63c00-8519-11ee-997a-dd70a1e042b3.jpg "2D Structure of (3S,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.27% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.01% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.73% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.43% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.40% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.19% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.86% | 93.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.51% | 86.92% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.41% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.91% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.11% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.03% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.03% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.94% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.80% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.19% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.89% | 97.36% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.77% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.67% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.62% | 95.89% |
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.
| Cyclanthera pedata |
| PubChem | 162861392 |
| LOTUS | LTS0116561 |
| wikiData | Q105250678 |