methyl (2R,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-methoxynona-4,7-dienoate
| Internal ID | ce34f560-81e1-432b-b196-47753c906125 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl (2R,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-methoxynona-4,7-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H85ClO17/c1-32-20-23-52-25-22-41(62-4)50(71-52)49(60)48(59)33(2)18-19-40-47(55)45(64-6)30-53(68-40)24-21-34(3)54(72-53)31-44(39(70-54)16-11-9-8-10-12-17-42(63-5)51(61)65-7)67-46(58)29-38-15-13-14-37(66-38)27-35(56)26-36(57)28-43(32)69-52/h9-12,20,23,32-45,47-50,56-57,59-60H,8,13-19,21-22,24-31H2,1-7H3/b11-9+,12-10-/t32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42+,43+,44-,45+,47+,48-,49-,50-,52-,53+,54+/m0/s1 |
| InChI Key | XHFSBLQCTFLUBQ-LHRLKDHUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H85ClO17 |
| Molecular Weight | 1041.70 g/mol |
| Exact Mass | 1040.5475289 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of methyl (2R,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-methoxynona-4,7-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/f25a42e0-83d9-11ee-b4e6-8940d5186ee8.jpg "2D Structure of methyl (2R,4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-methoxynona-4,7-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6841 | 68.41% |
| Caco-2 | - | 0.8641 | 86.41% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7801 | 78.01% |
| OATP1B3 inhibitior | + | 0.8360 | 83.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9733 | 97.33% |
| P-glycoprotein inhibitior | + | 0.7531 | 75.31% |
| P-glycoprotein substrate | + | 0.7716 | 77.16% |
| CYP3A4 substrate | + | 0.7588 | 75.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8314 | 83.14% |
| CYP2C9 inhibition | - | 0.8495 | 84.95% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | + | 0.8265 | 82.65% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8638 | 86.38% |
| Carcinogenicity (trinary) | Non-required | 0.4775 | 47.75% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.6370 | 63.70% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | + | 0.5030 | 50.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8186 | 81.86% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5229 | 52.29% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | III | 0.3249 | 32.49% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.7400 | 74.00% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.7690 | 76.90% |
| Aromatase binding | + | 0.5775 | 57.75% |
| PPAR gamma | + | 0.8001 | 80.01% |
| Honey bee toxicity | - | 0.6129 | 61.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.71% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.27% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.67% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.37% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.99% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.24% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.77% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.54% | 96.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.72% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.87% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.23% | 97.78% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.23% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.85% | 92.88% |
| CHEMBL204 | P00734 | Thrombin | 81.81% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.56% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.42% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.33% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.08% | 98.05% |
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 | 24179295 |
| LOTUS | LTS0016100 |
| wikiData | Q105328085 |