[(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-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3-chloro-4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | f91cd1a4-b73c-4850-af72-b643b3dcf198 |
| 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-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3-chloro-4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(C(C4(O3)C)O)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(CO9)OC(=O)C2=C(C=C(C=C2C)O)O)OCO1)O)COC)O)C)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C=C1C)O)Cl)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@]3(C[C@H]2O)O[C@@H]4[C@H](O[C@H]([C@H]([C@]4(O3)C)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@H](CO9)OC(=O)C2=C(C=C(C=C2C)O)O)OCO1)O)COC)O)C)C)O[C@H]1C[C@]([C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C=C1C)O)Cl)OC |
| InChI | InChI=1S/C70H98ClNO38/c1-25-15-32(73)17-33(74)42(25)61(81)99-38-23-93-70(60-53(38)91-24-92-60)107-39-22-90-63(46(78)52(39)108-70)105-65-56(88-13)45(77)51(37(100-65)21-85-10)103-64-47(79)55(50(86-11)28(4)96-64)104-66-57(80)68(9)59(31(7)97-66)109-69(110-68)19-35(76)48(29(5)106-69)101-40-18-36(98-41-20-67(8,72(83)84)58(89-14)30(6)95-41)49(27(3)94-40)102-62(82)43-26(2)16-34(75)44(71)54(43)87-12/h15-17,27-31,35-41,45-53,55-60,63-66,73-80H,18-24H2,1-14H3/t27-,28-,29-,30+,31-,35-,36-,37-,38-,39+,40+,41+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1 |
| InChI Key | FLUSUFZXDQYQHR-ZHWARYNPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C70H98ClNO38 |
| Molecular Weight | 1597.00 g/mol |
| Exact Mass | 1595.5455354 g/mol |
| Topological Polar Surface Area (TPSA) | 482.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 38 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 21 |
| Sch 58771 |
| SCH-58771 |
![2D Structure of [(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-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3-chloro-4-hydroxy-2-methoxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1795d7e0-801a-11ee-863e-819ef4566ddc.jpg "2D Structure of [(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-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3-chloro-4-hydroxy-2-methoxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8333 | 83.33% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4787 | 47.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8105 | 81.05% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9648 | 96.48% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8322 | 83.22% |
| CYP3A4 substrate | + | 0.7647 | 76.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | + | 0.7457 | 74.57% |
| CYP2C9 inhibition | - | 0.6311 | 63.11% |
| CYP2C19 inhibition | - | 0.5635 | 56.35% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | - | 0.6466 | 64.66% |
| CYP2C8 inhibition | + | 0.8648 | 86.48% |
| CYP inhibitory promiscuity | + | 0.6108 | 61.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4350 | 43.50% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7303 | 73.03% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8717 | 87.17% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.6457 | 64.57% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.8039 | 80.39% |
| Aromatase binding | + | 0.7432 | 74.32% |
| PPAR gamma | + | 0.8095 | 80.95% |
| Honey bee toxicity | - | 0.5953 | 59.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 | 99.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.34% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.59% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.74% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.49% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.32% | 91.19% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.69% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.60% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.34% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.95% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.62% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.70% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.58% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.41% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.50% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.24% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.93% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.38% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.17% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.42% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.12% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.77% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.92% | 92.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.17% | 92.94% |
| CHEMBL3759 | Q9H3N8 | Histamine H4 receptor | 81.10% | 93.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.88% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.72% | 96.61% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.69% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.37% | 92.62% |
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 | 44575974 |
| LOTUS | LTS0118322 |
| wikiData | Q77521927 |