CID 139584755
| Internal ID | 7a4ede29-7ee6-4ec7-8aac-f8e9f0e6f9cc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 9-ethyl-4,25-dihydroxy-12-(1-hydroxyethyl)-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H31NO9/c1-5-16-6-8-19(32)24-23-17(10-13(2)25(24)34)29(38)18(27(36)30-22(29)12-20(23)33)11-14(3)26(35)28(37)39-21(9-7-16)15(4)31/h7,9-12,15-16,18,21,31,34,38H,5-6,8H2,1-4H3,(H,30,36) |
| InChI Key | WXYOJFGZCRSXDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H31NO9 |
| Molecular Weight | 537.60 g/mol |
| Exact Mass | 537.19988157 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9027 | 90.27% |
| Caco-2 | - | 0.7931 | 79.31% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6573 | 65.73% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8063 | 80.63% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.9302 | 93.02% |
| P-glycoprotein inhibitior | + | 0.7288 | 72.88% |
| P-glycoprotein substrate | + | 0.6742 | 67.42% |
| CYP3A4 substrate | + | 0.6729 | 67.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.6862 | 68.62% |
| CYP2C9 inhibition | - | 0.7323 | 73.23% |
| CYP2C19 inhibition | - | 0.7099 | 70.99% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.6623 | 66.23% |
| CYP2C8 inhibition | + | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | + | 0.5330 | 53.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7383 | 73.83% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4811 | 48.11% |
| Micronuclear | + | 0.6959 | 69.59% |
| Hepatotoxicity | + | 0.5745 | 57.45% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8720 | 87.20% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.6871 | 68.71% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | + | 0.5914 | 59.14% |
| PPAR gamma | + | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.52% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.12% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.86% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.78% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.56% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.17% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 89.00% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.44% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.36% | 93.99% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.34% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.93% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.08% | 93.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.93% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.23% | 83.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.21% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.90% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.05% | 95.52% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.06% | 93.04% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.28% | 99.18% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.14% | 99.15% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.70% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.43% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584755 |
| LOTUS | LTS0275977 |
| wikiData | Q77375299 |