20-[1-[5-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
| Internal ID | 58834e67-0c2c-4172-a639-65bcbf08ad24 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 20-[1-[5-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3 |
| InChI Key | VGMCXRHEZZYRBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H98O23 |
| Molecular Weight | 1187.40 g/mol |
| Exact Mass | 1186.64988937 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| 2209112-96-7 |
| JND11296 |
![2D Structure of 20-[1-[5-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/89223030-80e0-11ee-b104-abee1a90c89f.jpg "2D Structure of 20-[1-[5-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5813 | 58.13% |
| Caco-2 | - | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7434 | 74.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | + | 0.8675 | 86.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9752 | 97.52% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8491 | 84.91% |
| CYP3A4 substrate | + | 0.7548 | 75.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.9643 | 96.43% |
| CYP2C9 inhibition | - | 0.8775 | 87.75% |
| CYP2C19 inhibition | - | 0.8917 | 89.17% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.9178 | 91.78% |
| CYP2C8 inhibition | + | 0.7902 | 79.02% |
| CYP inhibitory promiscuity | - | 0.9740 | 97.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7101 | 71.01% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7751 | 77.51% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8307 | 83.07% |
| Acute Oral Toxicity (c) | III | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.7963 | 79.63% |
| Androgen receptor binding | + | 0.7408 | 74.08% |
| Thyroid receptor binding | + | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | + | 0.8371 | 83.71% |
| Aromatase binding | + | 0.6553 | 65.53% |
| PPAR gamma | + | 0.8394 | 83.94% |
| Honey bee toxicity | - | 0.6112 | 61.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5928 | 59.28% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.62% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.54% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.75% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.42% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.80% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.55% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.02% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.77% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.70% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.21% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.18% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.46% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.45% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.19% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.75% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.68% | 96.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.32% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.30% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.36% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163016772 |
| LOTUS | LTS0013326 |
| wikiData | Q104199359 |