Ivermectin B1b
| Internal ID | b92dee11-b09c-424c-903e-17344ff0724a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| SMILES (Canonical) | CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)OC1C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O[C@@H]1C(C)C |
| InChI | InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 |
| InChI Key | VARHUCVRRNANBD-PVVXTEPVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H72O14 |
| Molecular Weight | 861.10 g/mol |
| Exact Mass | 860.49220697 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| Avermectin H2B1b |
| 70209-81-3 |
| Ivermectin Component B1b |
| dihydroavermectin B1b |
| 22,23-dihydroavermectin B1b |
| 0W28CYI3TU |
| Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)- |
| (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| UNII-0W28CYI3TU |
| EINECS 274-384-5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9559 | 95.59% |
| Caco-2 | - | 0.8728 | 87.28% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8605 | 86.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | + | 0.7791 | 77.91% |
| P-glycoprotein substrate | + | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.7451 | 74.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.9127 | 91.27% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.8473 | 84.73% |
| CYP2C8 inhibition | + | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.8468 | 84.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.5766 | 57.66% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6981 | 69.81% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7948 | 79.48% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8261 | 82.61% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | + | 0.8645 | 86.45% |
| Androgen receptor binding | + | 0.8300 | 83.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | + | 0.6018 | 60.18% |
| PPAR gamma | + | 0.7639 | 76.39% |
| Honey bee toxicity | + | 0.8642 | 86.42% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.58% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.07% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.70% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.58% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.06% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.45% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.66% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.27% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.04% | 95.93% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.60% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.27% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.66% | 96.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.59% | 93.40% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.74% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.46% | 83.82% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.14% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 80.64% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.53% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.03% | 94.73% |
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 | 6321425 |
| LOTUS | LTS0097734 |
| wikiData | Q27132925 |