[(3S,4R,5S,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
| Internal ID | 1062a7dc-3f50-4ffb-8f28-6a6263e14432 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [(3S,4R,5S,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate |
| SMILES (Canonical) | CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O |
| SMILES (Isomeric) | CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@H]([C@H]([C@@H](C(O4)(C)C)OC)OC(=O)N)O |
| InChI | InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29+/m0/s1 |
| InChI Key | YJQPYGGHQPGBLI-PTSPBZQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N2O11 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.23190997 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5S,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/07/999b66e0-2326-11ee-82e5-43a0f6b9f8af.jpg "2D Structure of [(3S,4R,5S,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9018 | 90.18% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4483 | 44.83% |
| OATP2B1 inhibitior | + | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.8854 | 88.54% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9656 | 96.56% |
| P-glycoprotein inhibitior | + | 0.7728 | 77.28% |
| P-glycoprotein substrate | + | 0.7779 | 77.79% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | + | 0.5967 | 59.67% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.7934 | 79.34% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.7331 | 73.31% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | - | 0.8072 | 80.72% |
| CYP2C8 inhibition | + | 0.7688 | 76.88% |
| CYP inhibitory promiscuity | - | 0.7844 | 78.44% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5115 | 51.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.9125 | 91.25% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8445 | 84.45% |
| Acute Oral Toxicity (c) | III | 0.7684 | 76.84% |
| Estrogen receptor binding | + | 0.8174 | 81.74% |
| Androgen receptor binding | + | 0.7884 | 78.84% |
| Thyroid receptor binding | + | 0.5985 | 59.85% |
| Glucocorticoid receptor binding | + | 0.7703 | 77.03% |
| Aromatase binding | + | 0.7479 | 74.79% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.7293 | 72.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 99.77% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.45% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.56% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 96.10% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.45% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.24% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.36% | 83.57% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 91.11% | 85.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.31% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.15% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.06% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.03% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.99% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.20% | 96.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.52% | 94.01% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.43% | 90.20% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.11% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.49% | 97.28% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.43% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 84.32% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.59% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.86% | 96.90% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.63% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.61% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.23% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.14% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.86% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.14% | 96.00% |
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