[4',18,19-Trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
| Internal ID | 9f030190-ac0f-4548-956d-b1a3d0c93ad1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate |
| SMILES (Canonical) | CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C |
| SMILES (Isomeric) | CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC(=O)C7=CC=CC=C7)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)C)C |
| InChI | InChI=1S/C40H58O13/c1-19-18-49-40(14-25(19)42)20(2)31-26(53-40)13-24-22-12-30(43)39(48)16-28(50-35(47)21-8-6-5-7-9-21)27(15-38(39,4)23(22)10-11-37(24,31)3)51-36-34(46)33(45)32(44)29(17-41)52-36/h5-9,19-20,22-34,36,41-46,48H,10-18H2,1-4H3 |
| InChI Key | XTOZPKWZVHYPTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O13 |
| Molecular Weight | 746.90 g/mol |
| Exact Mass | 746.38774190 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [4',18,19-Trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/53ec6820-8653-11ee-b44c-99acf3df2766.jpg "2D Structure of [4',18,19-Trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate")
| 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 | 98.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.25% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.97% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.71% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.06% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 90.76% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.59% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.78% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.58% | 96.21% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.27% | 94.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.25% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.58% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.19% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.98% | 97.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.80% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.13% | 94.62% |
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.
| Allium karataviense |
| PubChem | 85184578 |
| LOTUS | LTS0171812 |
| wikiData | Q104998420 |