6,8a-Seco-6,8a-deoxy avermectin A1a aglycone
| Internal ID | 54059285-01b5-45cc-bb24-bf0659efb6e5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z,12Z,16Z)-2'-butan-2-yl-9,15-dihydroxy-7-methoxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O7/c1-9-21(2)32-24(5)15-16-34(42-32)19-28-18-27(41-34)14-13-23(4)31(36)22(3)11-10-12-26(7)35(38)20-30(39-8)25(6)17-29(35)33(37)40-28/h10-13,15-17,21-22,24,27-32,36,38H,9,14,18-20H2,1-8H3/b11-10-,23-13-,26-12- |
| InChI Key | FESJRKLWENAEBD-YKBBNOCWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52O7 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | - | 0.7562 | 75.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.8812 | 88.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | + | 0.8362 | 83.62% |
| P-glycoprotein substrate | + | 0.7573 | 75.73% |
| CYP3A4 substrate | + | 0.6971 | 69.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.9177 | 91.77% |
| CYP2C8 inhibition | + | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | - | 0.8415 | 84.15% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.5806 | 58.06% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | - | 0.5710 | 57.10% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7085 | 70.85% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.6710 | 67.10% |
| skin sensitisation | - | 0.7772 | 77.72% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.4011 | 40.11% |
| Estrogen receptor binding | + | 0.7521 | 75.21% |
| Androgen receptor binding | + | 0.6830 | 68.30% |
| Thyroid receptor binding | - | 0.5127 | 51.27% |
| Glucocorticoid receptor binding | + | 0.7557 | 75.57% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.6747 | 67.47% |
| Honey bee toxicity | + | 0.5997 | 59.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 | 99.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.13% | 86.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.10% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.28% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.36% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.90% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.88% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.11% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.92% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.65% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.62% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.70% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.60% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.78% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
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 | 139586219 |
| LOTUS | LTS0232675 |
| wikiData | Q77501525 |