22-epi-Hippurin-1
| Internal ID | bbfee4d0-8bc4-4be7-95f9-fe51552de4b0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | [(1S,2S,3'S,4S,6S,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-JQXFSTGHSA-N |
| Popularity | 9 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 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Epihippurin 1 |
| 66536-82-1 |
| Hippurin |
| (22S)-1alpha-acetoxy-5alpha-furospirostan-3alpha,11beta,20R-triol |
| CHEMBL508041 |
| DTXSID00985146 |
| CHEBI:185496 |
| BDBM50482556 |
| LMST01090004 |
| 24-Methyl-22,25-epoxy-5alpha-furostan-2,3,11,20-tetrol 2-monoacetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.7650 | 76.50% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.8130 | 81.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.5563 | 55.63% |
| P-glycoprotein inhibitior | - | 0.4568 | 45.68% |
| P-glycoprotein substrate | + | 0.5690 | 56.90% |
| CYP3A4 substrate | + | 0.7362 | 73.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.7332 | 73.32% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.8153 | 81.53% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.7801 | 78.01% |
| CYP2C8 inhibition | + | 0.5269 | 52.69% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5196 | 51.96% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | + | 0.5086 | 50.86% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4402 | 44.02% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7592 | 75.92% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6041 | 60.41% |
| Acute Oral Toxicity (c) | I | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.6531 | 65.31% |
| Androgen receptor binding | + | 0.6867 | 68.67% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6321 | 63.21% |
| Aromatase binding | + | 0.7246 | 72.46% |
| PPAR gamma | + | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.5987 | 59.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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.
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| There are no matching plants. |
| PubChem | 128330 |
| LOTUS | LTS0026296 |
| wikiData | Q82972613 |