5-Acetyl-3,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione
| Internal ID | 73d96ddf-5ee2-409e-84e5-527c11efe2d4 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 5-acetyl-3,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O7/c1-9(24)19(27)16(26)23-17(2,3)11-8-10-6-5-7-12-13(10)18(15(25)22(12)4)14(11)20(23,28)21(19,29)30-18/h5-7,11,14,27-29H,8H2,1-4H3 |
| InChI Key | QLOOWQVCXQPADP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.14270105 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Acetyl-3,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8e384150-8646-11ee-b138-bf4a5cb46d3f.jpg "2D Structure of 5-Acetyl-3,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6700 | 67.00% |
| Caco-2 | - | 0.5580 | 55.80% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4938 | 49.38% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8891 | 88.91% |
| P-glycoprotein inhibitior | - | 0.7173 | 71.73% |
| P-glycoprotein substrate | - | 0.5308 | 53.08% |
| CYP3A4 substrate | + | 0.6687 | 66.87% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.9022 | 90.22% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.7835 | 78.35% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.8282 | 82.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4156 | 41.56% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.5366 | 53.66% |
| Androgen receptor binding | + | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | - | 0.4781 | 47.81% |
| Aromatase binding | + | 0.5992 | 59.92% |
| PPAR gamma | + | 0.6300 | 63.00% |
| Honey bee toxicity | - | 0.8626 | 86.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9074 | 90.74% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.26% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.91% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.20% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.08% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163086634 |
| LOTUS | LTS0046421 |
| wikiData | Q104195943 |