2,18-Dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one
| Internal ID | dc1bf8ba-f53c-48a0-88bb-95b63345cabf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,18-dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O7/c1-22-18-5-6-23-17(18)25-11-7-10-13(16(21)14(11)18)15(20)12-8(19)3-2-4-9(12)24-10/h2-4,7,17,19,21H,5-6H2,1H3 |
| InChI Key | CGLZIQOPCPNPAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O7 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,18-Dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/1bab90f0-7f63-11ee-9199-d52ea0cb2cf9.jpg "2D Structure of 2,18-Dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9436 | 94.36% |
| Caco-2 | - | 0.5455 | 54.55% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8253 | 82.53% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8234 | 82.34% |
| P-glycoprotein inhibitior | - | 0.4651 | 46.51% |
| P-glycoprotein substrate | - | 0.5883 | 58.83% |
| CYP3A4 substrate | + | 0.6570 | 65.70% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | - | 0.8589 | 85.89% |
| CYP2C9 inhibition | - | 0.6591 | 65.91% |
| CYP2C19 inhibition | - | 0.6148 | 61.48% |
| CYP2D6 inhibition | - | 0.7761 | 77.61% |
| CYP1A2 inhibition | - | 0.5767 | 57.67% |
| CYP2C8 inhibition | + | 0.5632 | 56.32% |
| CYP inhibitory promiscuity | - | 0.7134 | 71.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4194 | 41.94% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.7135 | 71.35% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | + | 0.6063 | 60.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6575 | 65.75% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8661 | 86.61% |
| Acute Oral Toxicity (c) | III | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.8423 | 84.23% |
| Androgen receptor binding | + | 0.6968 | 69.68% |
| Thyroid receptor binding | + | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.8584 | 85.84% |
| Aromatase binding | + | 0.8154 | 81.54% |
| PPAR gamma | + | 0.9114 | 91.14% |
| Honey bee toxicity | - | 0.8196 | 81.96% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7755 | 77.55% |
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 | 98.17% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.17% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.03% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.89% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.37% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.90% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.77% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.08% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.03% | 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 | 163064083 |
| LOTUS | LTS0273177 |
| wikiData | Q103817724 |