Microansamycin I
| Internal ID | 67e6a209-2514-4529-8bb2-9ff84b39f63e |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | N-[3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dienyl]phenyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO3/c1-4-18(22)13(2)8-6-5-7-9-15-10-16(19-14(3)20)12-17(21)11-15/h5-6,8,10-12,21H,4,7,9H2,1-3H3,(H,19,20)/b6-5+,13-8+ |
| InChI Key | HKBVCNIYXAXHCW-RJZLBLBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H23NO3 |
| Molecular Weight | 301.40 g/mol |
| Exact Mass | 301.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| N-[3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dienyl]phenyl]acetamide |
| N-(3-hydroxy-5-((3E,5E)-6-methyl-7-oxonona-3,5-dienyl)phenyl)acetamide |
| N-(3-hydroxy-5-((3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl)phenyl)ethanimidate |
| N-{3-hydroxy-5-[(3E,5E)-6-methyl-7-oxonona-3,5-dien-1-yl]phenyl}ethanimidate |
| RefChem:158527 |
| CHEBI:216932 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | + | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.7149 | 71.49% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7840 | 78.40% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7920 | 79.20% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7249 | 72.49% |
| P-glycoprotein inhibitior | - | 0.7078 | 70.78% |
| P-glycoprotein substrate | - | 0.6557 | 65.57% |
| CYP3A4 substrate | + | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | + | 0.7860 | 78.60% |
| CYP2C9 inhibition | + | 0.5793 | 57.93% |
| CYP2C19 inhibition | - | 0.5088 | 50.88% |
| CYP2D6 inhibition | - | 0.8798 | 87.98% |
| CYP1A2 inhibition | + | 0.5170 | 51.70% |
| CYP2C8 inhibition | - | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | + | 0.6701 | 67.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.5551 | 55.51% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4511 | 45.11% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.7224 | 72.24% |
| Androgen receptor binding | + | 0.6401 | 64.01% |
| Thyroid receptor binding | + | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | + | 0.8184 | 81.84% |
| Aromatase binding | + | 0.6333 | 63.33% |
| PPAR gamma | + | 0.6985 | 69.85% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9058 | 90.58% |
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 | 93.34% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.79% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.38% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.02% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.53% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.01% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.45% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.54% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 82.11% | 94.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.56% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.53% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591132 |
| LOTUS | LTS0261832 |
| wikiData | Q105029579 |