4-Hydroxy-11-oxatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),4,6,16-pentaene-2,9-dione
| Internal ID | ac65506a-b67d-4834-9f45-c155e42b99b0 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 4-hydroxy-11-oxatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),4,6,16-pentaene-2,9-dione |
| SMILES (Canonical) | C1CC2C(=CC3=C(O2)C(=O)C4=C(C3=O)C(=CC=C4)O)C1 |
| SMILES (Isomeric) | C1CC2C(=CC3=C(O2)C(=O)C4=C(C3=O)C(=CC=C4)O)C1 |
| InChI | InChI=1S/C16H12O4/c17-11-5-2-4-9-13(11)14(18)10-7-8-3-1-6-12(8)20-16(10)15(9)19/h2,4-5,7,12,17H,1,3,6H2 |
| InChI Key | ZKFYUQMNJCRQIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12O4 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-11-oxatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),4,6,16-pentaene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-11-oxatetracyclo87003801216heptadeca-110384616-pentaene-29-dione.jpg "2D Structure of 4-Hydroxy-11-oxatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),4,6,16-pentaene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.6958 | 69.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7717 | 77.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9173 | 91.73% |
| P-glycoprotein inhibitior | - | 0.8738 | 87.38% |
| P-glycoprotein substrate | - | 0.8613 | 86.13% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | - | 0.6370 | 63.70% |
| CYP2C9 inhibition | + | 0.6164 | 61.64% |
| CYP2C19 inhibition | - | 0.5474 | 54.74% |
| CYP2D6 inhibition | - | 0.7928 | 79.28% |
| CYP1A2 inhibition | + | 0.8692 | 86.92% |
| CYP2C8 inhibition | - | 0.7675 | 76.75% |
| CYP inhibitory promiscuity | - | 0.5637 | 56.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9504 | 95.04% |
| Eye irritation | + | 0.6077 | 60.77% |
| Skin irritation | - | 0.6210 | 62.10% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6847 | 68.47% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | + | 0.8052 | 80.52% |
| skin sensitisation | - | 0.6072 | 60.72% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5586 | 55.86% |
| Acute Oral Toxicity (c) | III | 0.4450 | 44.50% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | - | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | + | 0.5664 | 56.64% |
| Aromatase binding | + | 0.6483 | 64.83% |
| PPAR gamma | + | 0.8462 | 84.62% |
| Honey bee toxicity | - | 0.9313 | 93.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9070 | 90.70% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.58% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.54% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.11% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.44% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.32% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.33% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.95% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.56% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.30% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.26% | 96.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.68% | 96.25% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.45% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.83% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.44% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.36% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13847478 |
| LOTUS | LTS0230645 |
| wikiData | Q105378434 |