(3-Benzyl-9-hydroxy-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl) acetate
| Internal ID | 43c8ecaf-5413-4ed2-9519-adce013970b7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (3-benzyl-9-hydroxy-4,8,10,12,14,15-hexamethyl-2,5-dioxo-1-oxa-4-azacyclopentadeca-6,10-dien-13-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO6/c1-17-13-14-25(31)29(7)24(16-23-11-9-8-10-12-23)28(33)34-21(5)20(4)27(35-22(6)30)19(3)15-18(2)26(17)32/h8-15,17,19-21,24,26-27,32H,16H2,1-7H3 |
| InChI Key | AONWYFVWMXMNLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39NO6 |
| Molecular Weight | 485.60 g/mol |
| Exact Mass | 485.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9138 | 91.38% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8369 | 83.69% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9763 | 97.63% |
| P-glycoprotein inhibitior | + | 0.8420 | 84.20% |
| P-glycoprotein substrate | + | 0.5215 | 52.15% |
| CYP3A4 substrate | + | 0.6611 | 66.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.8076 | 80.76% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8134 | 81.34% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.8252 | 82.52% |
| CYP2C8 inhibition | - | 0.7015 | 70.15% |
| CYP inhibitory promiscuity | - | 0.8837 | 88.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3739 | 37.39% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8812 | 88.12% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7526 | 75.26% |
| Acute Oral Toxicity (c) | III | 0.6192 | 61.92% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | + | 0.5560 | 55.60% |
| Thyroid receptor binding | + | 0.6512 | 65.12% |
| Glucocorticoid receptor binding | + | 0.7697 | 76.97% |
| Aromatase binding | - | 0.5777 | 57.77% |
| PPAR gamma | + | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7548 | 75.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.68% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.85% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.19% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.19% | 94.73% |
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 | 74950675 |
| LOTUS | LTS0045074 |
| wikiData | Q104085529 |