Hippuristanohemiacetal
| Internal ID | 3a033a64-0ad7-4fab-8cd5-78e0e495bca5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | [(1R,3S,3'S,4S,5S,8R,10S,13S,14S,16S,18S,19R,21R,22R)-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate |
| SMILES (Canonical) | CC1CC2(C3(C4C(O2)CC5C4(CC(C6C5CCC7C6(CCC(C7)OC(=O)C)C)O)C(O3)O)C)OC1(C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@]2([C@]3([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(C[C@@H]([C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)OC(=O)C)C)O)[C@@H](O3)O)C)OC1(C)C |
| InChI | InChI=1S/C30H46O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-25,32-33H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1 |
| InChI Key | QIIQIIUEZGRUMJ-IXDUNUBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O7 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 4.00 |
| ((1R,3S,3'S,4S,5S,8R,10S,13S,14S,16S,18S,19R,21R,22R)-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro(17,20-dioxahexacyclo(14.5.1.01,14.04,13.05,10.019,22)docosane-18,5'-oxolane)-8-yl) acetate |
| [(1R,3S,3'S,4S,5S,8R,10S,13S,14S,16S,18S,19R,21R,22R)-3,21-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate |
| RefChem:146461 |
| CHEMBL504093 |
| BDBM50482558 |
| 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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.92% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.66% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.45% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.32% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 87.55% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.51% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.43% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.35% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.76% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.67% | 96.38% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.99% | 97.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.70% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11179910 |
| LOTUS | LTS0211227 |
| wikiData | Q105221415 |