17-[5-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
| Internal ID | b0b798d0-15de-408f-8f98-d9a61eccb703 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 17-[5-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H66O14/c1-18(2)24(50-34-31(29(45)25(16-39)51-34)52-33-30(48-6)28(44)23(42)17-49-33)8-7-19(3)21-13-22(41)32-35(21,4)11-10-26-36(5)12-9-20(40)14-38(36,47)27(43)15-37(26,32)46/h18-34,39-47H,7-17H2,1-6H3 |
| InChI Key | YMIVFHWYEOFHLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H66O14 |
| Molecular Weight | 746.90 g/mol |
| Exact Mass | 746.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 17-[5-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/a93fc540-83d5-11ee-a6f6-53ad5f3693ee.jpg "2D Structure of 17-[5-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4742 | 47.42% |
| Caco-2 | - | 0.8774 | 87.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8167 | 81.67% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein inhibitior | + | 0.7299 | 72.99% |
| P-glycoprotein substrate | + | 0.6725 | 67.25% |
| CYP3A4 substrate | + | 0.7464 | 74.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9428 | 94.28% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.8820 | 88.20% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.9221 | 92.21% |
| CYP2C8 inhibition | + | 0.5834 | 58.34% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7413 | 74.13% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6779 | 67.79% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8565 | 85.65% |
| Acute Oral Toxicity (c) | I | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | + | 0.7417 | 74.17% |
| Thyroid receptor binding | - | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | - | 0.4804 | 48.04% |
| Aromatase binding | + | 0.6262 | 62.62% |
| PPAR gamma | + | 0.6811 | 68.11% |
| Honey bee toxicity | - | 0.5904 | 59.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6851 | 68.51% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.36% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.07% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.49% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.23% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.73% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.50% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.22% | 96.21% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.12% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.99% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.92% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.87% | 91.24% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.63% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.36% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.25% | 96.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.86% | 92.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.70% | 92.98% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.62% | 92.78% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.30% | 97.86% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.84% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.55% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.75% | 89.05% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.69% | 95.36% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.13% | 96.03% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.54% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.85% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.37% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.22% | 97.79% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.20% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 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 | 13845982 |
| LOTUS | LTS0009743 |
| wikiData | Q105350559 |