CID 10698827
| Internal ID | 653bbdaf-ae10-46a8-a76e-54d02891fa80 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,3'R,4R,5'S,6'S,7S,9S,10E,12E,14R,16E,19R,21S)-6'-[(E)-but-2-en-2-yl]-3',9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| SMILES (Canonical) | CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C(C4(CC(C(=CC4C(=O)O3)C)OC)O)CO)C)C)O)C |
| SMILES (Isomeric) | C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/[C@@]4(C[C@@H](C(=C[C@H]4C(=O)O3)C)OC)O)\CO)C)\C)O)C |
| InChI | InChI=1S/C35H52O8/c1-8-23(4)32-25(6)16-31(37)35(43-32)18-28-17-27(42-35)13-12-22(3)14-21(2)10-9-11-26(20-36)34(39)19-30(40-7)24(5)15-29(34)33(38)41-28/h8-12,15,21,25,27-32,36-37,39H,13-14,16-20H2,1-7H3/b10-9+,22-12+,23-8+,26-11+/t21-,25-,27+,28-,29-,30-,31+,32+,34+,35-/m0/s1 |
| InChI Key | RZZQRUATDNDCKY-BDIOVGCPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H52O8 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7716 | 77.16% |
| Caco-2 | - | 0.8095 | 80.95% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6971 | 69.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9060 | 90.60% |
| P-glycoprotein inhibitior | + | 0.8077 | 80.77% |
| P-glycoprotein substrate | + | 0.8010 | 80.10% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.9248 | 92.48% |
| CYP2C9 inhibition | - | 0.9165 | 91.65% |
| CYP2C19 inhibition | - | 0.9022 | 90.22% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.9143 | 91.43% |
| CYP2C8 inhibition | + | 0.6795 | 67.95% |
| CYP inhibitory promiscuity | - | 0.9491 | 94.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6828 | 68.28% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.6618 | 66.18% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7044 | 70.44% |
| skin sensitisation | - | 0.8812 | 88.12% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5648 | 56.48% |
| Acute Oral Toxicity (c) | III | 0.4321 | 43.21% |
| Estrogen receptor binding | + | 0.7537 | 75.37% |
| Androgen receptor binding | + | 0.7335 | 73.35% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | + | 0.7880 | 78.80% |
| Aromatase binding | + | 0.6576 | 65.76% |
| PPAR gamma | + | 0.6680 | 66.80% |
| Honey bee toxicity | - | 0.4685 | 46.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8820 | 88.20% |
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 | 98.15% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.79% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.21% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.42% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.86% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.86% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.40% | 96.43% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.26% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.19% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.97% | 97.05% |
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 | 10698827 |
| LOTUS | LTS0115085 |
| wikiData | Q75059208 |