Hygrolidin amide
| Internal ID | 79efe682-5273-488e-8422-b28fad6f9778 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-ethyl-2-hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H59NO10/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H2,39,40)/b14-12+,16-15+,21-13+,22-18+,25-19+ |
| InChI Key | NYSJCTVMECTFDC-CCTUOFMJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H59NO10 |
| Molecular Weight | 689.90 g/mol |
| Exact Mass | 689.41389708 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6329 | 63.29% |
| Caco-2 | - | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4186 | 41.86% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8358 | 83.58% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8280 | 82.80% |
| P-glycoprotein inhibitior | + | 0.7893 | 78.93% |
| P-glycoprotein substrate | + | 0.7849 | 78.49% |
| CYP3A4 substrate | + | 0.7214 | 72.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.7527 | 75.27% |
| CYP2C9 inhibition | - | 0.8454 | 84.54% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | - | 0.8881 | 88.81% |
| CYP2C8 inhibition | + | 0.7425 | 74.25% |
| CYP inhibitory promiscuity | - | 0.9261 | 92.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5871 | 58.71% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6721 | 67.21% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8465 | 84.65% |
| Acute Oral Toxicity (c) | III | 0.5215 | 52.15% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.6199 | 61.99% |
| Thyroid receptor binding | + | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.7918 | 79.18% |
| Aromatase binding | + | 0.6163 | 61.63% |
| PPAR gamma | + | 0.7330 | 73.30% |
| Honey bee toxicity | - | 0.6142 | 61.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6420 | 64.20% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.62% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.67% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.33% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.49% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.13% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.80% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.21% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.78% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.90% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.62% | 97.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.69% | 95.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.51% | 97.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.37% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.00% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
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 | 13562860 |
| LOTUS | LTS0021951 |
| wikiData | Q105187657 |