Epihippuristanol 3-Acetate
| Internal ID | 7a1607d7-d71b-420a-9ffc-4500068a69f4 |
| 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,16R,18S)-7,11-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-23(35-30)13-21-20-9-8-18-12-19(34-17(2)31)10-11-27(18,5)24(20)22(32)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1 |
| InChI Key | NMENKWADYNCEKW-CAYRAOEMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL1221460 |
| NMENKWADYNCEKW-CAYRAOEMSA- |
| NMENKWADYNCEKW-CAYRAOEMSA-N |
| BDBM50482554 |
| InChI=1/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-23(35-30)13-21-20-9-8-18-12-19(34-17(2)31)10-11-27(18,5)24(20)22(32)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.7344 | 73.44% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7737 | 77.37% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.8130 | 81.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.6035 | 60.35% |
| P-glycoprotein inhibitior | - | 0.4790 | 47.90% |
| P-glycoprotein substrate | + | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.7540 | 75.40% |
| 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 | + | 0.4873 | 48.73% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5196 | 51.96% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9308 | 93.08% |
| Skin irritation | + | 0.5086 | 50.86% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4297 | 42.97% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7018 | 70.18% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6076 | 60.76% |
| Acute Oral Toxicity (c) | I | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.7072 | 70.72% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.6803 | 68.03% |
| Aromatase binding | + | 0.7434 | 74.34% |
| PPAR gamma | + | 0.6134 | 61.34% |
| Honey bee toxicity | - | 0.6192 | 61.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.91% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.50% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 91.80% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.77% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.33% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.30% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.74% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.08% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.91% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.84% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.33% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.22% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.65% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.00% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
| 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!
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| PubChem | 10791645 |
| LOTUS | LTS0241232 |
| wikiData | Q105181729 |