17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
| Internal ID | 00439c60-ff9f-42d1-82e6-37a0f6907aae |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H68O12/c1-20(2)22(18-49-38-36(33(45)30(17-41)51-38)52-37-35(48-7)34(46)31(47-6)19-50-37)9-8-21(3)26-16-29(44)32-24-15-28(43)27-14-23(42)10-12-39(27,4)25(24)11-13-40(26,32)5/h8-9,20-38,41-46H,10-19H2,1-7H3 |
| InChI Key | HYHAOXIXQYQVNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H68O12 |
| Molecular Weight | 741.00 g/mol |
| Exact Mass | 740.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a5bbb350-8333-11ee-a3d8-f965ccbd54ea.jpg "2D Structure of 17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7682 | 76.82% |
| Caco-2 | - | 0.8711 | 87.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8167 | 81.67% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | + | 0.7173 | 71.73% |
| P-glycoprotein substrate | + | 0.6403 | 64.03% |
| CYP3A4 substrate | + | 0.7506 | 75.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.9018 | 90.18% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.8785 | 87.85% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | + | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.9094 | 90.94% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5722 | 57.22% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.6868 | 68.68% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.5948 | 59.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7362 | 73.62% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6296 | 62.96% |
| skin sensitisation | - | 0.9124 | 91.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8403 | 84.03% |
| Acute Oral Toxicity (c) | I | 0.7177 | 71.77% |
| Estrogen receptor binding | + | 0.7723 | 77.23% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | - | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.5610 | 56.10% |
| Aromatase binding | + | 0.6402 | 64.02% |
| PPAR gamma | + | 0.6992 | 69.92% |
| Honey bee toxicity | - | 0.5272 | 52.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8116 | 81.16% |
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 | 98.13% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.85% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.15% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.73% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.68% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.93% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 92.53% | 96.01% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.86% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.69% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.65% | 95.36% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.06% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.71% | 89.05% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.35% | 92.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.27% | 98.35% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.90% | 93.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.74% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.45% | 97.79% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.39% | 97.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.22% | 92.86% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.12% | 92.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.98% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.90% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.75% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.39% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.36% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.22% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.01% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.90% | 95.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.47% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.80% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.43% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.41% | 97.29% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.40% | 100.00% |
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 | 72982241 |
| LOTUS | LTS0147608 |
| wikiData | Q105035313 |