[(2R,3R,4R,5S,6S)-6-[[(3Z,5E,8R,9E,11R,12R,13E,15E,18S)-12-[(2R,3S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-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 | 47d8b18a-af0a-4488-9a44-d8a57ed2f2b6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,3R,4R,5S,6S)-6-[[(3Z,5E,8R,9E,11R,12R,13E,15E,18S)-12-[(2R,3S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-50-44(65-12)40(59)43(29(9)67-50)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)71-51-45(70-47(62)24(3)4)41(60)46(61)52(10,11)72-51/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-/t28-,29-,30-,33-,34+,40-,41-,42+,43+,44+,45+,46+,50+,51-/m1/s1 |
| InChI Key | JFUVEKVTRJCUMZ-ZIGVFTIISA-N |
| Popularity | 2 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 [(2R,3R,4R,5S,6S)-6-[[(3Z,5E,8R,9E,11R,12R,13E,15E,18S)-12-[(2R,3S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-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/2023/11/2f36fdf0-8766-11ee-bce4-e33883bf978f.jpg "2D Structure of [(2R,3R,4R,5S,6S)-6-[[(3Z,5E,8R,9E,11R,12R,13E,15E,18S)-12-[(2R,3S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-3-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-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 | + | 0.9159 | 91.59% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7322 | 73.22% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.7816 | 78.16% |
| OATP1B3 inhibitior | + | 0.8969 | 89.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9813 | 98.13% |
| P-glycoprotein inhibitior | + | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.8093 | 80.93% |
| CYP3A4 substrate | + | 0.7559 | 75.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| 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 | + | 0.8312 | 83.12% |
| CYP inhibitory promiscuity | - | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8677 | 86.77% |
| Carcinogenicity (trinary) | Non-required | 0.5769 | 57.69% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9007 | 90.07% |
| Skin irritation | - | 0.7463 | 74.63% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7549 | 75.49% |
| Micronuclear | - | 0.6208 | 62.08% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8466 | 84.66% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.5924 | 59.24% |
| PPAR gamma | + | 0.8116 | 81.16% |
| Honey bee toxicity | - | 0.6274 | 62.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 99.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.29% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.13% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.74% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.00% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.45% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.88% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.98% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.28% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.18% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.40% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.34% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.85% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.70% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.35% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.42% | 97.21% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.62% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.98% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.62% | 89.05% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 80.59% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.38% | 92.50% |
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 | 162959761 |
| LOTUS | LTS0198572 |
| wikiData | Q105127042 |