(4R,8R,16R,18R)-2,4,16,18-tetrahydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19)-pentaen-20-one
| Internal ID | 50fa1f72-222b-4421-b171-04fd36d90a14 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (4R,8R,16R,18R)-2,4,16,18-tetrahydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19)-pentaen-20-one |
| SMILES (Canonical) | C1C(CC2=C(C1O)C(=O)C3=C(C4=C(C=C3O2)OC5C4(C=CO5)O)O)O |
| SMILES (Isomeric) | C1[C@H](CC2=C([C@@H]1O)C(=O)C3=C(C4=C(C=C3O2)O[C@@H]5[C@]4(C=CO5)O)O)O |
| InChI | InChI=1S/C17H14O8/c18-6-3-7(19)11-8(4-6)24-9-5-10-13(15(21)12(9)14(11)20)17(22)1-2-23-16(17)25-10/h1-2,5-7,16,18-19,21-22H,3-4H2/t6-,7-,16-,17-/m1/s1 |
| InChI Key | QVZBCABQLGQQHB-FSFKILTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O8 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R,8R,16R,18R)-2,4,16,18-tetrahydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19)-pentaen-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/0ba40b90-854f-11ee-92f4-19142e7be4f7.jpg "2D Structure of (4R,8R,16R,18R)-2,4,16,18-tetrahydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19)-pentaen-20-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.8300 | 83.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6522 | 65.22% |
| OATP2B1 inhibitior | - | 0.5709 | 57.09% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7470 | 74.70% |
| P-glycoprotein inhibitior | - | 0.7476 | 74.76% |
| P-glycoprotein substrate | - | 0.5950 | 59.50% |
| CYP3A4 substrate | + | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 0.6041 | 60.41% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.5627 | 56.27% |
| CYP2C9 inhibition | - | 0.7475 | 74.75% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.7717 | 77.17% |
| CYP1A2 inhibition | - | 0.8410 | 84.10% |
| CYP2C8 inhibition | + | 0.4944 | 49.44% |
| CYP inhibitory promiscuity | - | 0.7801 | 78.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.3817 | 38.17% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.6720 | 67.20% |
| Skin irritation | - | 0.6534 | 65.34% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | + | 0.6946 | 69.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8352 | 83.52% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7005 | 70.05% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8950 | 89.50% |
| Acute Oral Toxicity (c) | III | 0.3203 | 32.03% |
| Estrogen receptor binding | + | 0.8454 | 84.54% |
| Androgen receptor binding | + | 0.6613 | 66.13% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.7424 | 74.24% |
| PPAR gamma | + | 0.8316 | 83.16% |
| Honey bee toxicity | - | 0.7730 | 77.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9196 | 91.96% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.39% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.18% | 95.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.27% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.19% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.84% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.71% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.22% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.49% | 96.09% |
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 | 66575593 |
| LOTUS | LTS0148079 |
| wikiData | Q105229016 |