[6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | e5ce73cd-37e5-4fec-bdf7-7b89101db47d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H90O28S/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50/h12,15,22-24,26-28,30-53,57,59-70H,9-11,13-14,16-20H2,1-8H3,(H,71,72,73) |
| InChI Key | BULQWDKDYLMRFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H90O28S |
| Molecular Weight | 1243.40 g/mol |
| Exact Mass | 1242.53393338 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -2.76 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/49e2e6b0-8316-11ee-b62a-990655d02354.jpg "2D Structure of [6-[4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8400 | 84.00% |
| Caco-2 | - | 0.8682 | 86.82% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8228 | 82.28% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7776 | 77.76% |
| BSEP inhibitior | + | 0.9588 | 95.88% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | + | 0.6804 | 68.04% |
| CYP3A4 substrate | + | 0.7476 | 74.76% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8164 | 81.64% |
| CYP2C9 inhibition | - | 0.7546 | 75.46% |
| CYP2C19 inhibition | - | 0.7299 | 72.99% |
| CYP2D6 inhibition | - | 0.8710 | 87.10% |
| CYP1A2 inhibition | - | 0.7527 | 75.27% |
| CYP2C8 inhibition | + | 0.7922 | 79.22% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7448 | 74.48% |
| Skin corrosion | - | 0.9056 | 90.56% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7380 | 73.80% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6949 | 69.49% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9763 | 97.63% |
| Acute Oral Toxicity (c) | III | 0.5934 | 59.34% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | + | 0.8046 | 80.46% |
| Aromatase binding | + | 0.6370 | 63.70% |
| PPAR gamma | + | 0.8391 | 83.91% |
| Honey bee toxicity | - | 0.6194 | 61.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 99.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.71% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.44% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.82% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.15% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.05% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.29% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.94% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.90% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.35% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.01% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.15% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.31% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.51% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.43% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.42% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.17% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.40% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.31% | 94.00% |
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 | 180635 |
| LOTUS | LTS0120194 |
| wikiData | Q104946168 |