20-[1-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
| Internal ID | 8c2dc090-b758-4a0a-a908-ce5f99e698e8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 20-[1-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one |
| SMILES (Canonical) | CC1CC=C(C=C(C=C(C(C(C=C(C=C(C=C(C(=O)OC(C1)C(C)C2(C(C(C(C(O2)CCCOC)(C)OC3CC(C(C(O3)C)O)(C)O)O)OC)O)C)OC)C)C)OC4C(C(C(C(O4)C)O)O)O)C)C)C |
| SMILES (Isomeric) | CC1CC=C(C=C(C=C(C(C(C=C(C=C(C=C(C(=O)OC(C1)C(C)C2(C(C(C(C(O2)CCCOC)(C)OC3CC(C(C(O3)C)O)(C)O)O)OC)O)C)OC)C)C)OC4C(C(C(C(O4)C)O)O)O)C)C)C |
| InChI | InChI=1S/C53H86O17/c1-28-18-19-29(2)25-39(35(8)53(61)48(64-15)47(58)52(12,40(69-53)17-16-20-62-13)70-41-27-51(11,60)46(57)37(10)65-41)67-49(59)34(7)26-38(63-14)24-31(4)23-33(6)45(32(5)22-30(3)21-28)68-50-44(56)43(55)42(54)36(9)66-50/h18,21-24,26,29,33,35-37,39-48,50,54-58,60-61H,16-17,19-20,25,27H2,1-15H3 |
| InChI Key | WGKNNAFRSDRHJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H86O17 |
| Molecular Weight | 995.20 g/mol |
| Exact Mass | 994.58650127 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 20-[1-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9a5d9bf0-8107-11ee-894c-edcf41df1415.jpg "2D Structure of 20-[1-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-5-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5872 | 58.72% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7676 | 76.76% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.8230 | 82.30% |
| OATP1B3 inhibitior | + | 0.8819 | 88.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9754 | 97.54% |
| P-glycoprotein inhibitior | + | 0.7481 | 74.81% |
| P-glycoprotein substrate | + | 0.8257 | 82.57% |
| CYP3A4 substrate | + | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.9572 | 95.72% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.9168 | 91.68% |
| CYP2C8 inhibition | + | 0.7746 | 77.46% |
| CYP inhibitory promiscuity | - | 0.9590 | 95.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.6568 | 65.68% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7496 | 74.96% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7443 | 74.43% |
| Acute Oral Toxicity (c) | III | 0.6195 | 61.95% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | + | 0.7261 | 72.61% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.8202 | 82.02% |
| Aromatase binding | + | 0.6041 | 60.41% |
| PPAR gamma | + | 0.8278 | 82.78% |
| Honey bee toxicity | - | 0.6265 | 62.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3820 | 38.20% |
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 | 98.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.41% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.23% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.25% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.64% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.07% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.99% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.68% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.14% | 82.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.82% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.37% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.06% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.76% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.49% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.30% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.14% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.09% | 94.45% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.07% | 97.78% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.02% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972101 |
| LOTUS | LTS0014761 |
| wikiData | Q104200197 |