16-[4-[3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
| Internal ID | 755de7b3-c31c-48d4-a614-014119533707 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 16-[4-[3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70O14/c1-19(2)20(3)9-10-21(4)30-28(16-24-29-23(12-14-42(24,30)6)41(5)13-11-22(43)15-25(41)31(46)32(29)47)53-40-35(50)38(37(55-40)27(45)18-52-8)56-39-34(49)33(48)36(54-39)26(44)17-51-7/h19,21-23,25-28,30-40,43-50H,3,9-18H2,1-2,4-8H3 |
| InChI Key | FUWIMIQPBOPYNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O14 |
| Molecular Weight | 799.00 g/mol |
| Exact Mass | 798.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 16-[4-[3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/269b8800-8502-11ee-89de-af1d36f03926.jpg "2D Structure of 16-[4-[3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-3-hydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]oxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9066 | 90.66% |
| Caco-2 | - | 0.8738 | 87.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6788 | 67.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8436 | 84.36% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8115 | 81.15% |
| P-glycoprotein inhibitior | + | 0.7225 | 72.25% |
| P-glycoprotein substrate | + | 0.6268 | 62.68% |
| CYP3A4 substrate | + | 0.7311 | 73.11% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.8610 | 86.10% |
| CYP2C9 inhibition | - | 0.7755 | 77.55% |
| CYP2C19 inhibition | - | 0.8276 | 82.76% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | + | 0.6484 | 64.84% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.6144 | 61.44% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7649 | 76.49% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6232 | 62.32% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4904 | 49.04% |
| Acute Oral Toxicity (c) | III | 0.4312 | 43.12% |
| Estrogen receptor binding | + | 0.7928 | 79.28% |
| Androgen receptor binding | + | 0.7140 | 71.40% |
| Thyroid receptor binding | - | 0.5714 | 57.14% |
| Glucocorticoid receptor binding | + | 0.5618 | 56.18% |
| Aromatase binding | + | 0.6508 | 65.08% |
| PPAR gamma | + | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.6181 | 61.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.51% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.56% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.12% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.47% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.13% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.10% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.21% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.15% | 98.05% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.71% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.96% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.79% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.64% | 95.93% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.48% | 94.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.08% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.13% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.71% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.47% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.00% | 94.97% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.77% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.58% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.29% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.15% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 80.58% | 87.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75149350 |
| LOTUS | LTS0176571 |
| wikiData | Q105002097 |