Hippurin-1
| Internal ID | df792845-0916-4acd-865d-ca8e67b83514 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | [(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate |
| SMILES (Canonical) | CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)O)OC(=O)C)C)O)C)(C)O)OC1(C)C |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@H](C6)O)OC(=O)C)C)O)C)(C)O)OC1(C)C |
| InChI | InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30+/m0/s1 |
| InChI Key | HRJBSUKSBJIMML-DVPIGBGPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O7 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.80 |
| CHEMBL449854 |
| (22R)-1alpha-acetoxy-24S-methyl-5alpha-furospirostan-3alpha,11beta,20R-triol |
| [(1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,16-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-15-yl] acetate |
| CHEBI:168377 |
| BDBM50482563 |
| LMST01090003 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.91% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.19% | 90.17% |
| CHEMBL204 | P00734 | Thrombin | 88.61% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.73% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.56% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.58% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.82% | 97.28% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.57% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.83% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.48% | 89.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.42% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.95% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 11504572 |
| LOTUS | LTS0064611 |
| wikiData | Q105032691 |