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 | 8f7f8f73-d557-48b4-ad3c-6596500b15ea |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 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) | CC1(C2CC3=C4C(=CC=C3)N(C(=O)C45C2C6(N1C(=O)C(C6(O5)O)O)O)C)C |
| SMILES (Isomeric) | CC1(C2CC3=C4C(=CC=C3)N(C(=O)C45C2C6(N1C(=O)C(C6(O5)O)O)O)C)C |
| InChI | InChI=1S/C19H20N2O6/c1-16(2)9-7-8-5-4-6-10-11(8)17(15(24)20(10)3)12(9)18(25)19(26,27-17)13(22)14(23)21(16)18/h4-6,9,12-13,22,25-26H,7H2,1-3H3 |
| InChI Key | YIGBDGWSJIGYOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20N2O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.13213636 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 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/2023/11/4e5339f0-813b-11ee-81f3-7d7f838ac5e9.jpg "2D Structure of 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 | - | 0.5494 | 54.94% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4938 | 49.38% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | - | 0.8375 | 83.75% |
| P-glycoprotein substrate | - | 0.5599 | 55.99% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| 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 | - | 0.8084 | 80.84% |
| CYP inhibitory promiscuity | - | 0.8282 | 82.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5706 | 57.06% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4890 | 48.90% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.5706 | 57.06% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.6020 | 60.20% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | + | 0.5460 | 54.60% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.13% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.51% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.18% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.04% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.41% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
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 | 163063966 |
| LOTUS | LTS0237947 |
| wikiData | Q104201734 |