22-epi-Yamogenin
| Internal ID | 0583ac6a-7a76-4398-a104-e39f7840d23c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| InChI | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 |
| InChI Key | WQLVFSAGQJTQCK-INULWVDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SP 37 |
| (3-beta,25R)-Spirost-5-en-3-ol |
| 22-epi-Yamogenin |
| DTXSID601305633 |
| AKOS025402315 |
| AC-8024 |
| (3beta,22beta,25S)-Spirost-5-en-3-ol |
| 31356-47-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5112 | 51.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5602 | 56.02% |
| BSEP inhibitior | + | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | - | 0.5327 | 53.27% |
| P-glycoprotein substrate | + | 0.5867 | 58.67% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7501 | 75.01% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8878 | 88.78% |
| CYP2C19 inhibition | - | 0.9127 | 91.27% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.8638 | 86.38% |
| CYP2C8 inhibition | + | 0.6966 | 69.66% |
| CYP inhibitory promiscuity | - | 0.9375 | 93.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5618 | 56.18% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | - | 0.6526 | 65.26% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6618 | 66.18% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6152 | 61.52% |
| Acute Oral Toxicity (c) | IV | 0.6146 | 61.46% |
| Estrogen receptor binding | + | 0.8083 | 80.83% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.6958 | 69.58% |
| Glucocorticoid receptor binding | + | 0.8474 | 84.74% |
| Aromatase binding | + | 0.7394 | 73.94% |
| PPAR gamma | + | 0.5999 | 59.99% |
| Honey bee toxicity | - | 0.6178 | 61.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9311 | 93.11% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293224 | P10636 | Microtubule-associated protein tau |
562.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.87% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.64% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.83% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.54% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.68% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.49% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.94% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.42% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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