17-Methyl-5-(2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-5-yl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone
| Internal ID | 2afd4ce1-6631-4898-b6c6-8c1179fe2a14 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | 17-methyl-5-(2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-5-yl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H22O14/c1-7-17-23(31-13(43-7)5-15(35)45-31)29(41)19-11(33)3-9(25(37)21(19)27(17)39)10-4-12(34)20-22(26(10)38)28(40)18-8(2)44-14-6-16(36)46-32(14)24(18)30(20)42/h3-4,7-8,13-14,31-33,37,39,41H,5-6H2,1-2H3 |
| InChI Key | XETDAWMNFAQXQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H22O14 |
| Molecular Weight | 630.50 g/mol |
| Exact Mass | 630.10095537 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Methyl-5-(2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-5-yl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/0bbfbda0-7f3c-11ee-a187-d1477d892a30.jpg "2D Structure of 17-Methyl-5-(2,4,7,9-tetrahydroxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-5-yl)-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),5-triene-2,4,7,9,13-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.8484 | 84.84% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | - | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9043 | 90.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6632 | 66.32% |
| P-glycoprotein inhibitior | + | 0.7296 | 72.96% |
| P-glycoprotein substrate | - | 0.6668 | 66.68% |
| CYP3A4 substrate | + | 0.6046 | 60.46% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | + | 0.5777 | 57.77% |
| CYP2C9 inhibition | + | 0.8307 | 83.07% |
| CYP2C19 inhibition | - | 0.5645 | 56.45% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.6599 | 65.99% |
| CYP2C8 inhibition | + | 0.4671 | 46.71% |
| CYP inhibitory promiscuity | + | 0.7087 | 70.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6452 | 64.52% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9012 | 90.12% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4648 | 46.48% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7515 | 75.15% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6968 | 69.68% |
| Acute Oral Toxicity (c) | I | 0.2951 | 29.51% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.7410 | 74.10% |
| Thyroid receptor binding | - | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.7117 | 71.17% |
| Aromatase binding | + | 0.5992 | 59.92% |
| PPAR gamma | + | 0.5781 | 57.81% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 98.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.49% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.28% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.25% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.02% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.52% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.37% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137267382 |
| LOTUS | LTS0106051 |
| wikiData | Q105326598 |