3,19-Dihydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
| Internal ID | f4803c00-c0a5-4bc7-bc90-cd26d53e9192 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3,19-dihydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one |
| SMILES (Canonical) | CC12CC(CC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(O4)C=CC=C5OC)O |
| SMILES (Isomeric) | CC12CC(CC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(O4)C=CC=C5OC)O |
| InChI | InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3 |
| InChI Key | PYEDKAHYOPGAKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,19-Dihydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/7872c2b0-8581-11ee-b5bc-79174cee4d78.jpg "2D Structure of 3,19-Dihydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8942 | 89.42% |
| Caco-2 | + | 0.5641 | 56.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7224 | 72.24% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6944 | 69.44% |
| P-glycoprotein inhibitior | - | 0.4613 | 46.13% |
| P-glycoprotein substrate | + | 0.5107 | 51.07% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.7742 | 77.42% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.8180 | 81.80% |
| CYP2D6 inhibition | - | 0.7814 | 78.14% |
| CYP1A2 inhibition | - | 0.5311 | 53.11% |
| CYP2C8 inhibition | + | 0.7229 | 72.29% |
| CYP inhibitory promiscuity | - | 0.8786 | 87.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.7849 | 78.49% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5173 | 51.73% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6955 | 69.55% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7553 | 75.53% |
| Acute Oral Toxicity (c) | III | 0.4122 | 41.22% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.8121 | 81.21% |
| Thyroid receptor binding | + | 0.6370 | 63.70% |
| Glucocorticoid receptor binding | + | 0.9203 | 92.03% |
| Aromatase binding | + | 0.8577 | 85.77% |
| PPAR gamma | + | 0.8504 | 85.04% |
| Honey bee toxicity | - | 0.7313 | 73.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9098 | 90.98% |
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 | 99.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.96% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.29% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.40% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.00% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.65% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.19% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.23% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.53% | 94.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.31% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.36% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.44% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.09% | 96.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.57% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.28% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.20% | 90.00% |
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 | 162884818 |
| LOTUS | LTS0057513 |
| wikiData | Q104195547 |