2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | fa3a7817-3b29-476c-96dd-568811a49fad |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[6,8,15-trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H64O13/c1-17(2)26(50-34-31(45)29(43)25(41)16-48-34)7-6-18(3)20-13-22(38)32-36(20,5)11-9-27-35(4)10-8-19(12-21(35)23(39)14-37(27,32)46)49-33-30(44)28(42)24(40)15-47-33/h17-34,38-46H,6-16H2,1-5H3 |
| InChI Key | RUJMEHNWWBTFFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H64O13 |
| Molecular Weight | 716.90 g/mol |
| Exact Mass | 716.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d522e4c0-8613-11ee-8693-9fe0fb720166.jpg "2D Structure of 2-[[6,8,15-Trihydroxy-10,13-dimethyl-17-[6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5502 | 55.02% |
| Caco-2 | - | 0.8725 | 87.25% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6839 | 68.39% |
| OATP2B1 inhibitior | - | 0.7246 | 72.46% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.8955 | 89.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6793 | 67.93% |
| P-glycoprotein inhibitior | + | 0.6933 | 69.33% |
| P-glycoprotein substrate | + | 0.5759 | 57.59% |
| CYP3A4 substrate | + | 0.7284 | 72.84% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9664 | 96.64% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9603 | 96.03% |
| CYP1A2 inhibition | - | 0.9242 | 92.42% |
| CYP2C8 inhibition | + | 0.4816 | 48.16% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6649 | 66.49% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.7020 | 70.20% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.5378 | 53.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6624 | 66.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7481 | 74.81% |
| skin sensitisation | - | 0.9239 | 92.39% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8413 | 84.13% |
| Acute Oral Toxicity (c) | I | 0.6484 | 64.84% |
| Estrogen receptor binding | + | 0.7382 | 73.82% |
| Androgen receptor binding | + | 0.6585 | 65.85% |
| Thyroid receptor binding | - | 0.5940 | 59.40% |
| Glucocorticoid receptor binding | - | 0.4868 | 48.68% |
| Aromatase binding | + | 0.6123 | 61.23% |
| PPAR gamma | + | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.6836 | 68.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8643 | 86.43% |
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 | 99.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.43% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.52% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.26% | 95.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.22% | 92.98% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.28% | 96.77% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.00% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.71% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.62% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.58% | 97.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.44% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.36% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.65% | 98.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.23% | 97.64% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.10% | 92.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.38% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.06% | 95.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.05% | 96.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.73% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.25% | 90.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.39% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.36% | 93.18% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.14% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.88% | 92.62% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.03% | 92.78% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.86% | 98.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.26% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.15% | 97.14% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.09% | 97.86% |
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 | 13870136 |
| LOTUS | LTS0204065 |
| wikiData | Q105245652 |