[6-[[(3Z,5Z,9Z,13Z,15Z)-12-[3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
| Internal ID | af816623-b517-45a1-8d7e-24b0ce6d6c13 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[[(3Z,5Z,9Z,13Z,15Z)-12-[3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate |
| SMILES (Canonical) | CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)OC(=O)C(C)C)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)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)O)OC(=O)C(C)C)O)\C)/C)C(C)O)\COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)/C |
| InChI | InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)40(59)43(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)42(30)71-50-41(60)44(70-47(62)24(3)4)46(61)52(10,11)72-50/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17- |
| InChI Key | VYHICDMNVHVXOH-JCXAYPELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H74Cl2O18 |
| Molecular Weight | 1058.00 g/mol |
| Exact Mass | 1056.4252209 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.23 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [6-[[(3Z,5Z,9Z,13Z,15Z)-12-[3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/78105210-8564-11ee-b5bc-a7a56b8fe869.jpg "2D Structure of [6-[[(3Z,5Z,9Z,13Z,15Z)-12-[3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9501 | 95.01% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7063 | 70.63% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.7851 | 78.51% |
| OATP1B3 inhibitior | + | 0.8858 | 88.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein substrate | + | 0.8088 | 80.88% |
| CYP3A4 substrate | + | 0.7546 | 75.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.6285 | 62.85% |
| CYP2C19 inhibition | - | 0.6415 | 64.15% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.7080 | 70.80% |
| CYP2C8 inhibition | + | 0.8309 | 83.09% |
| CYP inhibitory promiscuity | - | 0.5807 | 58.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8677 | 86.77% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7457 | 74.57% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7209 | 72.09% |
| Micronuclear | - | 0.6508 | 65.08% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7836 | 78.36% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.5952 | 59.52% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.7521 | 75.21% |
| Aromatase binding | + | 0.5800 | 58.00% |
| PPAR gamma | + | 0.8123 | 81.23% |
| Honey bee toxicity | - | 0.6328 | 63.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.60% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.83% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.00% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.92% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.17% | 95.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.19% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.43% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.88% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.08% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.80% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.35% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.00% | 92.50% |
| CHEMBL240 | Q12809 | HERG | 83.92% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.67% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.59% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.35% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.36% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.89% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.46% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
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 | 101754022 |
| LOTUS | LTS0257310 |
| wikiData | Q105298989 |