2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
| Internal ID | 781cfa85-c5b8-4dce-b3ff-faea37708d36 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O |
| InChI | InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3 |
| InChI Key | BQQVUJRUVFZIJJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C36H62O10 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/ac2960c0-8368-11ee-ba1a-dba7b4f49df2.jpg "2D Structure of 2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.42% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.61% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.56% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.67% | 97.79% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.66% | 96.21% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.21% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.36% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.27% | 95.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.11% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.82% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.39% | 90.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.35% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.31% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
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.
| Momordica charantia |
| PubChem | 73744218 |
| LOTUS | LTS0193093 |
| wikiData | Q104944514 |