23-(9-methyl)decanoic acid demalonylazalomycin F4a ester
| Internal ID | 5b98c1d9-1aca-49e8-9c2e-b4a8dbff19de |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 9-methyldecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H113N3O15/c1-41(2)24-18-14-13-16-20-30-59(76)80-51-35-49(68)34-50(69)36-54(71)42(3)26-22-28-46(7)60(45(6)25-19-15-11-12-17-21-33-67-63(65)66-10)81-62(78)47(8)29-23-27-43(4)55(72)39-56(73)48(9)53(70)32-31-44(5)58(75)40-64(79)61(77)57(74)38-52(37-51)82-64/h11-12,22-23,26-29,41,43-46,48-58,60-61,68-75,77,79H,13-21,24-25,30-40H2,1-10H3,(H3,65,66,67)/t43?,44-,45-,46?,48?,49+,50+,51-,52-,53?,54-,55?,56?,57+,58-,60-,61-,64+/m0/s1 |
| InChI Key | HLOXOVNVRWJMFB-USLLODBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C64H113N3O15 |
| Molecular Weight | 1164.60 g/mol |
| Exact Mass | 1163.81716991 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6375 | 63.75% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5903 | 59.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9843 | 98.43% |
| P-glycoprotein inhibitior | + | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.7464 | 74.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.7949 | 79.49% |
| CYP2C19 inhibition | - | 0.7951 | 79.51% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.7949 | 79.49% |
| CYP2C8 inhibition | + | 0.8121 | 81.21% |
| CYP inhibitory promiscuity | - | 0.9886 | 98.86% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7740 | 77.40% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8008 | 80.08% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7537 | 75.37% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | + | 0.7888 | 78.88% |
| Androgen receptor binding | + | 0.6865 | 68.65% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.5684 | 56.84% |
| PPAR gamma | + | 0.8340 | 83.40% |
| Honey bee toxicity | - | 0.6305 | 63.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| Fish aquatic toxicity | + | 0.6952 | 69.52% |
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 | 99.83% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.48% | 89.63% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.89% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.43% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.51% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.42% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.30% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.68% | 95.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.06% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.01% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.61% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.52% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.92% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.06% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.32% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.09% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.54% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.99% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.20% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.62% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.21% | 95.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.14% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.80% | 82.69% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.23% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.03% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.89% | 93.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.34% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.25% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.97% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.47% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.43% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.03% | 92.32% |
| CHEMBL5028 | O14672 | ADAM10 | 80.99% | 97.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.96% | 96.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.49% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139585522 |
| LOTUS | LTS0065300 |
| wikiData | Q77424354 |