[6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-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-oxoheptan-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 | d9ad8ab9-d0c6-4f1b-b0b3-3bd0a3609f69 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-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-oxoheptan-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) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(OC(C5O)OC6CC7C8CCC(C8(CC=C7C9(C6CC(CC9)OS(=O)(=O)O)C)C)C(C)(CC(=O)CC(C)C)O)C)O)C)C)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(OC(C5O)OC6CC7C8CCC(C8(CC=C7C9(C6CC(CC9)OS(=O)(=O)O)C)C)C(C)(CC(=O)CC(C)C)O)C)O)C)C)O)O)O)O)O |
| InChI | InChI=1S/C57H94O27S/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50/h14,21-26,28-30,32-54,59-70H,11-13,15-20H2,1-10H3,(H,71,72,73) |
| InChI Key | PRQCNYXSSYLFKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H94O27S |
| Molecular Weight | 1243.40 g/mol |
| Exact Mass | 1242.57031889 g/mol |
| Topological Polar Surface Area (TPSA) | 424.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.26 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-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-oxoheptan-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/2023/11/759c5660-8752-11ee-8a31-3b9233751bbd.jpg "2D Structure of [6-[4-[5-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-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-oxoheptan-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 | + | 0.8759 | 87.59% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5263 | 52.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9107 | 91.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9532 | 95.32% |
| P-glycoprotein inhibitior | + | 0.7445 | 74.45% |
| P-glycoprotein substrate | + | 0.6739 | 67.39% |
| CYP3A4 substrate | + | 0.7410 | 74.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.7140 | 71.40% |
| CYP2C9 inhibition | - | 0.7521 | 75.21% |
| CYP2C19 inhibition | - | 0.7185 | 71.85% |
| CYP2D6 inhibition | - | 0.8658 | 86.58% |
| CYP1A2 inhibition | - | 0.7499 | 74.99% |
| CYP2C8 inhibition | + | 0.7445 | 74.45% |
| CYP inhibitory promiscuity | - | 0.8724 | 87.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5834 | 58.34% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7309 | 73.09% |
| Skin corrosion | - | 0.8920 | 89.20% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7691 | 76.91% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6024 | 60.24% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9411 | 94.11% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | + | 0.8271 | 82.71% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.8236 | 82.36% |
| Aromatase binding | + | 0.6435 | 64.35% |
| PPAR gamma | + | 0.8409 | 84.09% |
| Honey bee toxicity | - | 0.6690 | 66.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 99.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.54% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.07% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.05% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.63% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.03% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.10% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.40% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.09% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.96% | 86.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.46% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.13% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.95% | 92.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.04% | 92.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.51% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.76% | 94.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.16% | 97.33% |
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 | 162876273 |
| LOTUS | LTS0182926 |
| wikiData | Q104911814 |