44-Homooligomycin A
| Internal ID | e80d88f2-dad6-4427-8e7d-b60c459435a2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 22,28-diethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H76O11/c1-12-34-18-16-14-15-17-28(5)43(52)45(11,54)44(53)33(10)41(51)32(9)40(50)31(8)39(49)27(4)19-22-38(48)55-42-30(7)36(21-20-34)56-46(35(42)13-2)24-23-26(3)37(57-46)25-29(6)47/h14-16,18-19,22,26-37,39,41-43,47,49,51-52,54H,12-13,17,20-21,23-25H2,1-11H3 |
| InChI Key | APJPYXAUMOLFTM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H76O11 |
| Molecular Weight | 805.10 g/mol |
| Exact Mass | 804.53876324 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.27 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8151 | 81.51% |
| Caco-2 | - | 0.8669 | 86.69% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.8664 | 86.64% |
| OATP1B1 inhibitior | - | 0.6376 | 63.76% |
| OATP1B3 inhibitior | - | 0.5700 | 57.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein substrate | + | 0.7233 | 72.33% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| CYP3A4 inhibition | - | 0.5279 | 52.79% |
| CYP2C9 inhibition | - | 0.9505 | 95.05% |
| CYP2C19 inhibition | - | 0.8849 | 88.49% |
| CYP2D6 inhibition | - | 0.9660 | 96.60% |
| CYP1A2 inhibition | - | 0.9275 | 92.75% |
| CYP2C8 inhibition | + | 0.6944 | 69.44% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6528 | 65.28% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | + | 0.5181 | 51.81% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7456 | 74.56% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5468 | 54.68% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6765 | 67.65% |
| Acute Oral Toxicity (c) | III | 0.3631 | 36.31% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | + | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.7433 | 74.33% |
| Aromatase binding | + | 0.5475 | 54.75% |
| PPAR gamma | + | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.6292 | 62.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.35% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.13% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.07% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.03% | 87.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.81% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.42% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.71% | 92.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.47% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.26% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.75% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.29% | 94.80% |
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 | 164332 |
| LOTUS | LTS0237259 |
| wikiData | Q77502458 |