Sch 58773
| Internal ID | a85c9beb-ab60-42a2-ac3c-ee4706fb494f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-[(2S,4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C69H95Cl2NO38/c1-23-14-30(73)15-31(74)39(23)60(82)99-35-21-93-69(59-52(35)91-22-92-59)107-36-20-90-62(45(78)51(36)108-69)105-64-55(89-13)44(77)50(34(100-64)19-86-10)103-63-46(79)54(49(87-11)26(4)96-63)104-65-57(81)67(9)58(29(7)97-65)109-68(110-67)17-32(75)47(27(5)106-68)101-37-16-33(98-38-18-66(8,72(84)85)56(80)28(6)95-38)48(25(3)94-37)102-61(83)40-24(2)41(70)43(76)42(71)53(40)88-12/h14-15,25-29,32-38,44-52,54-59,62-65,73-81H,16-22H2,1-13H3/t25-,26-,27-,28+,29-,32-,33-,34-,35-,36+,37+,38+,44+,45-,46-,47-,48-,49+,50-,51-,52+,54-,55+,56+,57-,58-,59-,62+,63+,64+,65+,66+,67-,68-,69-/m1/s1 |
| InChI Key | AROCVFBMTMCKDF-AOCCOJOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C69H95Cl2NO38 |
| Molecular Weight | 1617.40 g/mol |
| Exact Mass | 1615.4909130 g/mol |
| Topological Polar Surface Area (TPSA) | 493.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 38 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 20 |
| Sch 58773 |
| SCH-58773 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8587 | 85.87% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4566 | 45.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8035 | 80.35% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.8360 | 83.60% |
| CYP3A4 substrate | + | 0.7662 | 76.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | + | 0.6674 | 66.74% |
| CYP2C9 inhibition | - | 0.6441 | 64.41% |
| CYP2C19 inhibition | - | 0.5824 | 58.24% |
| CYP2D6 inhibition | - | 0.8198 | 81.98% |
| CYP1A2 inhibition | - | 0.6479 | 64.79% |
| CYP2C8 inhibition | + | 0.8648 | 86.48% |
| CYP inhibitory promiscuity | + | 0.5360 | 53.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4390 | 43.90% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7402 | 74.02% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9494 | 94.94% |
| Acute Oral Toxicity (c) | III | 0.5681 | 56.81% |
| Estrogen receptor binding | + | 0.6457 | 64.57% |
| Androgen receptor binding | + | 0.7617 | 76.17% |
| Thyroid receptor binding | + | 0.7043 | 70.43% |
| Glucocorticoid receptor binding | + | 0.7972 | 79.72% |
| Aromatase binding | + | 0.7434 | 74.34% |
| PPAR gamma | + | 0.8034 | 80.34% |
| Honey bee toxicity | - | 0.6016 | 60.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 99.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.73% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.86% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.57% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.21% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.97% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.16% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.95% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.54% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.47% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.33% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.03% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.30% | 92.98% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.62% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.62% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.83% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.19% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.84% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.67% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.42% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.65% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.76% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.40% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.61% | 96.77% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.15% | 86.92% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.93% | 96.43% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.47% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.76% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.96% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.94% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.48% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.16% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44575975 |
| LOTUS | LTS0106710 |
| wikiData | Q77563732 |