17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-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 | 8fa82c30-dc2f-4aa1-9206-4031e92b225f |
| 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-methylheptan-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/C40H70O12/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/h20-38,41-46H,8-19H2,1-7H3 |
| InChI Key | XFGYQNJSCILGFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H70O12 |
| Molecular Weight | 743.00 g/mol |
| Exact Mass | 742.48672766 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| 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-methylheptan-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/ec083640-8497-11ee-8396-653d0812612e.jpg "2D Structure of 17-[5-[[4-hydroxy-3-(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-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 | + | 0.6947 | 69.47% |
| Caco-2 | - | 0.8729 | 87.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 0.8657 | 86.57% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5596 | 55.96% |
| P-glycoprotein inhibitior | + | 0.7182 | 71.82% |
| P-glycoprotein substrate | + | 0.6716 | 67.16% |
| CYP3A4 substrate | + | 0.7557 | 75.57% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8171 | 81.71% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.8608 | 86.08% |
| CYP2C19 inhibition | - | 0.8690 | 86.90% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9289 | 92.89% |
| CYP2C8 inhibition | + | 0.6208 | 62.08% |
| CYP inhibitory promiscuity | - | 0.9345 | 93.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6048 | 60.48% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.5948 | 59.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6561 | 65.61% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6272 | 62.72% |
| skin sensitisation | - | 0.9243 | 92.43% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7923 | 79.23% |
| Acute Oral Toxicity (c) | I | 0.6946 | 69.46% |
| Estrogen receptor binding | + | 0.7459 | 74.59% |
| Androgen receptor binding | + | 0.6985 | 69.85% |
| Thyroid receptor binding | - | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | - | 0.4769 | 47.69% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.6683 | 66.83% |
| Honey bee toxicity | - | 0.5577 | 55.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6555 | 65.55% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.00% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.83% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.43% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.52% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.66% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.96% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.09% | 92.78% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.90% | 93.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.90% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.60% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.72% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.51% | 98.35% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.85% | 95.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.01% | 97.28% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.87% | 95.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.74% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.14% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.76% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.49% | 97.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.43% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.42% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.33% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
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 | 72779365 |
| LOTUS | LTS0235247 |
| wikiData | Q105327028 |