[6-[[(4Z,6Z,10Z,14Z,16Z)-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-(1-hydroxyethyl)-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
| Internal ID | b1559226-3650-4440-99da-c80c371f1a37 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[[(4Z,6Z,10Z,14Z,16Z)-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-(1-hydroxyethyl)-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)C(C(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)O)OC)O)C |
| SMILES (Isomeric) | CCC1/C=C(\C(C/C=C\C=C(/C(=O)OC(C/C=C(\C=C(/C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)\C)/C)C(C)O)\COC3C(C(C(C(O3)C)C(C(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)O)OC)O)/C |
| InChI | InChI=1S/C53H76Cl2O18/c1-13-30-22-26(6)33(57)18-16-15-17-31(23-68-52-47(67-12)42(61)35(29(9)69-52)40(59)41(60)36-32(14-2)37(54)43(62)38(55)39(36)58)50(66)70-34(28(8)56)20-19-25(5)21-27(7)46(30)71-51-45(64)44(63)48(53(10,11)73-51)72-49(65)24(3)4/h15-17,19,21-22,24,28-30,33-35,40,42,44-48,51-52,56-59,61-64H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17- |
| InChI Key | YWMIDPQCZHOOFX-JCXAYPELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C53H76Cl2O18 |
| Molecular Weight | 1072.10 g/mol |
| Exact Mass | 1070.4408710 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [6-[[(4Z,6Z,10Z,14Z,16Z)-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-(1-hydroxyethyl)-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8e1e3a60-856f-11ee-ad2c-6d2441e360a6.jpg "2D Structure of [6-[[(4Z,6Z,10Z,14Z,16Z)-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-(1-hydroxyethyl)-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9159 | 91.59% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7322 | 73.22% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.7944 | 79.44% |
| OATP1B3 inhibitior | + | 0.8969 | 89.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein substrate | + | 0.8121 | 81.21% |
| CYP3A4 substrate | + | 0.7513 | 75.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.8990 | 89.90% |
| CYP2C9 inhibition | - | 0.6775 | 67.75% |
| CYP2C19 inhibition | - | 0.6826 | 68.26% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.7059 | 70.59% |
| CYP2C8 inhibition | + | 0.8412 | 84.12% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8677 | 86.77% |
| Carcinogenicity (trinary) | Non-required | 0.5769 | 57.69% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7463 | 74.63% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7591 | 75.91% |
| Micronuclear | - | 0.6208 | 62.08% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7887 | 78.87% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | + | 0.7541 | 75.41% |
| Thyroid receptor binding | + | 0.6738 | 67.38% |
| Glucocorticoid receptor binding | + | 0.7883 | 78.83% |
| Aromatase binding | + | 0.5839 | 58.39% |
| PPAR gamma | + | 0.8183 | 81.83% |
| Honey bee toxicity | - | 0.6236 | 62.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 99.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.09% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.80% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.40% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.89% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.31% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.86% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.08% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.49% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.68% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.43% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.42% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.57% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.43% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.89% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.70% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.08% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.80% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.50% | 92.88% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.46% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.26% | 90.08% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.13% | 94.42% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.44% | 89.63% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.38% | 97.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.15% | 95.93% |
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 | 139585680 |
| LOTUS | LTS0138106 |
| wikiData | Q77489244 |