1-[4,16-Dihydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-3,5,14-trioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-trien-6-yl]ethyl acetate
| Internal ID | 557b9c50-e4df-4a23-874b-6df3d794ac42 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | 1-[4,16-dihydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-3,5,14-trioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-trien-6-yl]ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35NO10/c1-12-11-27(15(4)38-16(5)30)24(33)26(6,35)25(34)29(27)20-10-17(31)9-18-23(13(2)22(12)28(18,20)36)39-21-8-7-19(32)14(3)37-21/h9-11,13-15,19,21-23,32,35-36H,7-8H2,1-6H3 |
| InChI Key | UYFGBRLWACYIFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO10 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.22609631 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[4,16-Dihydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-3,5,14-trioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-trien-6-yl]ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1ecab330-8203-11ee-85de-fbd762c56a9a.jpg "2D Structure of 1-[4,16-Dihydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-3,5,14-trioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-trien-6-yl]ethyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9252 | 92.52% |
| Caco-2 | - | 0.7780 | 77.80% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8388 | 83.88% |
| BSEP inhibitior | + | 0.7479 | 74.79% |
| P-glycoprotein inhibitior | + | 0.7273 | 72.73% |
| P-glycoprotein substrate | + | 0.7098 | 70.98% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.9194 | 91.94% |
| CYP2C9 inhibition | - | 0.8435 | 84.35% |
| CYP2C19 inhibition | - | 0.8426 | 84.26% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.8104 | 81.04% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8606 | 86.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4667 | 46.67% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | - | 0.7348 | 73.48% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6182 | 61.82% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5084 | 50.84% |
| skin sensitisation | - | 0.8427 | 84.27% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6228 | 62.28% |
| Acute Oral Toxicity (c) | III | 0.5322 | 53.22% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.7376 | 73.76% |
| Thyroid receptor binding | + | 0.6402 | 64.02% |
| Glucocorticoid receptor binding | + | 0.8151 | 81.51% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.6684 | 66.84% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6724 | 67.24% |
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 | 98.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.48% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.05% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.47% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.03% | 99.23% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.06% | 92.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.40% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.01% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.47% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.40% | 96.43% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.57% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.34% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
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 | 85123835 |
| LOTUS | LTS0215034 |
| wikiData | Q104199066 |