Amantelide B
| Internal ID | f4e74491-6643-4bd6-bbf3-9350ed4d4395 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H86O12/c1-33-14-6-25-40(53)31-41(54)26-11-23-38(51)21-9-19-36(49)17-7-15-35(48)16-8-18-37(50)20-10-22-39(52)24-12-28-43(57-34(2)47)29-13-27-42(55)32-44(46(3,4)5)58-45(56)30-33/h30,35-44,48-55H,6-29,31-32H2,1-5H3/t35?,36?,37?,38?,39?,40-,41+,42?,43?,44?/m0/s1 |
| InChI Key | ZNTCNTCXAOQVBB-RYKDMCJLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C46H86O12 |
| Molecular Weight | 831.20 g/mol |
| Exact Mass | 830.61192817 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.87 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 1 |
| CHEMBL3594369 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9155 | 91.55% |
| Caco-2 | - | 0.8466 | 84.66% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7079 | 70.79% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7350 | 73.50% |
| P-glycoprotein inhibitior | + | 0.7205 | 72.05% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.7280 | 72.80% |
| CYP2C9 inhibition | - | 0.6779 | 67.79% |
| CYP2C19 inhibition | - | 0.6931 | 69.31% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.7340 | 73.40% |
| CYP2C8 inhibition | - | 0.7741 | 77.41% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Non-required | 0.6681 | 66.81% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.8933 | 89.33% |
| Skin irritation | - | 0.5611 | 56.11% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4101 | 41.01% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5584 | 55.84% |
| skin sensitisation | - | 0.7062 | 70.62% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5836 | 58.36% |
| Acute Oral Toxicity (c) | III | 0.3938 | 39.38% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | - | 0.6229 | 62.29% |
| Thyroid receptor binding | - | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | + | 0.5914 | 59.14% |
| Aromatase binding | + | 0.5889 | 58.89% |
| PPAR gamma | + | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.8226 | 82.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 96.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.79% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.98% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.07% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.95% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122182609 |
| LOTUS | LTS0228437 |
| wikiData | Q105380194 |