Milbemycin beta12
| Internal ID | 1b0193da-76bb-4366-995b-75f89d4b2ae7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16E,19R,21R)-7,9-dihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| SMILES (Canonical) | CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C(C4(CC(C(=CC4C(=O)O3)C)O)O)C)C)C)OC1C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2(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)O)O)\C)C)\C)O[C@@H]1C |
| InChI | InChI=1S/C31H46O6/c1-19-8-7-9-23(5)31(34)18-28(32)22(4)15-27(31)29(33)35-26-16-25(11-10-20(2)14-19)37-30(17-26)13-12-21(3)24(6)36-30/h7-10,15,19,21,24-28,32,34H,11-14,16-18H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25+,26-,27-,28-,30-,31+/m0/s1 |
| InChI Key | LJOBOTWVBIZFLJ-NTGTVSSRSA-N |
| Popularity | 526 references in papers |
| Molecular Formula | C31H46O6 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16E,19R,21R)-7,9-dihydroxy-5',6,6',10,14,16-hexamethylspiro(2,20-dioxatricyclo(17.3.1.04,9)tricosa-5,10,12,16-tetraene-21,2'-oxane)-3-one |
| (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16E,19R,21R)-7,9-dihydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| RefChem:158875 |
| CHEBI:204891 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9239 | 92.39% |
| Caco-2 | - | 0.6996 | 69.96% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6484 | 64.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9021 | 90.21% |
| P-glycoprotein inhibitior | + | 0.7523 | 75.23% |
| P-glycoprotein substrate | + | 0.7351 | 73.51% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.8016 | 80.16% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.9548 | 95.48% |
| CYP2D6 inhibition | - | 0.9645 | 96.45% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | + | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | - | 0.9735 | 97.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | + | 0.5821 | 58.21% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6607 | 66.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6663 | 66.63% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.7547 | 75.47% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.4094 | 40.94% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.6416 | 64.16% |
| Thyroid receptor binding | - | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.8331 | 83.31% |
| Aromatase binding | + | 0.7126 | 71.26% |
| PPAR gamma | + | 0.6494 | 64.94% |
| Honey bee toxicity | + | 0.6316 | 63.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
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 | 94.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 94.41% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.53% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.83% | 97.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.67% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.60% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.71% | 96.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.96% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.36% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.98% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10553868 |
| LOTUS | LTS0239533 |
| wikiData | Q77420777 |