(1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2',24-dihydroxy-21-methoxy-2',3',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-oxane]-2-one
| Internal ID | 613c5f40-2db3-4fd8-bcce-ffb2d8d5504f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2',24-dihydroxy-21-methoxy-2',3',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-oxane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O8/c1-19-8-7-9-23-18-37-28-27(36-6)21(3)15-26(32(23,28)35)29(33)38-25-16-24(11-10-20(2)14-19)39-31(17-25)13-12-22(4)30(5,34)40-31/h7-10,15,19,22,24-28,34-35H,11-14,16-18H2,1-6H3/b8-7+,20-10+,23-9+/t19-,22-,24+,25-,26-,27+,28+,30+,31+,32+/m0/s1 |
| InChI Key | BHNATSOIEVOWEX-XDQRUHCMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2',24-dihydroxy-21-methoxy-2',3',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-oxane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7347c930-8612-11ee-8467-a3fe2a044286.jpg "2D Structure of (1R,2'R,3'S,4S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-2',24-dihydroxy-21-methoxy-2',3',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,6'-oxane]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.7645 | 76.45% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8572 | 85.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9055 | 90.55% |
| P-glycoprotein inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein substrate | + | 0.8061 | 80.61% |
| CYP3A4 substrate | + | 0.7417 | 74.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.9012 | 90.12% |
| CYP2C9 inhibition | - | 0.9170 | 91.70% |
| CYP2C19 inhibition | - | 0.9371 | 93.71% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.7954 | 79.54% |
| CYP2C8 inhibition | + | 0.7513 | 75.13% |
| CYP inhibitory promiscuity | - | 0.8907 | 89.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4629 | 46.29% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6456 | 64.56% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6948 | 69.48% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5409 | 54.09% |
| Acute Oral Toxicity (c) | I | 0.4355 | 43.55% |
| Estrogen receptor binding | + | 0.7115 | 71.15% |
| Androgen receptor binding | + | 0.7660 | 76.60% |
| Thyroid receptor binding | + | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.8121 | 81.21% |
| Aromatase binding | + | 0.6850 | 68.50% |
| PPAR gamma | + | 0.6705 | 67.05% |
| Honey bee toxicity | + | 0.7833 | 78.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 96.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.51% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.41% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.04% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.88% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.59% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.08% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.95% | 97.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.94% | 86.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.58% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.52% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.19% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.15% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.36% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
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 | 163190121 |
| LOTUS | LTS0216925 |
| wikiData | Q104936112 |