Methyl 9-(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]pentatetracontan-3-yl)-2-hydroxynona-4,7-dienoate
| Internal ID | 1ad0952a-caec-4164-a0de-8dcc7e270d5d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl 9-(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]pentatetracontan-3-yl)-2-hydroxynona-4,7-dienoate |
| SMILES (Canonical) | CC1CCC2C(C(CC3(O2)CCC(C4(O3)CC(C(O4)CC=CCC=CCC(C(=O)OC)O)OC(=O)CC5CCCC(O5)CC(CC(CC6C(CCC7(O6)CCC(C(O7)C(C1O)O)OC)C)O)O)C)OC)Cl |
| SMILES (Isomeric) | CC1CCC2C(C(CC3(O2)CCC(C4(O3)CC(C(O4)CC=CCC=CCC(C(=O)OC)O)OC(=O)CC5CCCC(O5)CC(CC(CC6C(CCC7(O6)CCC(C(O7)C(C1O)O)OC)C)O)O)C)OC)Cl |
| InChI | InChI=1S/C53H85ClO17/c1-31-19-22-51-24-21-41(62-4)49(70-51)48(60)47(59)32(2)17-18-40-46(54)44(63-5)29-52(67-40)23-20-33(3)53(71-52)30-43(39(69-53)16-11-9-7-8-10-15-38(57)50(61)64-6)66-45(58)28-37-14-12-13-36(65-37)26-34(55)25-35(56)27-42(31)68-51/h8-11,31-44,46-49,55-57,59-60H,7,12-30H2,1-6H3 |
| InChI Key | LYADTVNGBNRZNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H85ClO17 |
| Molecular Weight | 1029.70 g/mol |
| Exact Mass | 1028.5475289 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of Methyl 9-(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]pentatetracontan-3-yl)-2-hydroxynona-4,7-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/d9700ce0-83d2-11ee-9b82-47228411a63c.jpg "2D Structure of Methyl 9-(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]pentatetracontan-3-yl)-2-hydroxynona-4,7-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6841 | 68.41% |
| Caco-2 | - | 0.8666 | 86.66% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7780 | 77.80% |
| OATP1B3 inhibitior | + | 0.8360 | 83.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7534 | 75.34% |
| P-glycoprotein substrate | + | 0.7481 | 74.81% |
| CYP3A4 substrate | + | 0.7545 | 75.45% |
| 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 | + | 0.8168 | 81.68% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8638 | 86.38% |
| Carcinogenicity (trinary) | Non-required | 0.4775 | 47.75% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.6370 | 63.70% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8153 | 81.53% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5057 | 50.57% |
| Acute Oral Toxicity (c) | III | 0.3249 | 32.49% |
| Estrogen receptor binding | + | 0.8305 | 83.05% |
| Androgen receptor binding | + | 0.7403 | 74.03% |
| Thyroid receptor binding | + | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | + | 0.7556 | 75.56% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | + | 0.8009 | 80.09% |
| Honey bee toxicity | - | 0.6170 | 61.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 99.14% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.03% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.57% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.34% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 91.19% | 96.01% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.24% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.94% | 86.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.61% | 98.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.23% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.22% | 95.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.25% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.02% | 97.05% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.94% | 96.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.90% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.44% | 97.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.78% | 92.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.57% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.43% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.04% | 95.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.01% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74218142 |
| LOTUS | LTS0040148 |
| wikiData | Q105159194 |