(1S,13R,15R)-3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid
| Internal ID | 0e7cff34-58a4-409e-aa4e-3616c0bb5e03 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | (1S,13R,15R)-3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24)/t8-,10+,18+/m0/s1 |
| InChI Key | HNMWDXUKPJZOQD-CUKHZNJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O9 |
| Molecular Weight | 376.30 g/mol |
| Exact Mass | 376.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,13R,15R)-3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fa4128e0-85d6-11ee-be71-cd6f343269e5.jpg "2D Structure of (1S,13R,15R)-3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8844 | 88.44% |
| Caco-2 | - | 0.7201 | 72.01% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6956 | 69.56% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.8922 | 89.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6785 | 67.85% |
| P-glycoprotein inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein substrate | - | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 0.5971 | 59.71% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.8509 | 85.09% |
| CYP2C9 inhibition | - | 0.7561 | 75.61% |
| CYP2C19 inhibition | - | 0.7233 | 72.33% |
| CYP2D6 inhibition | - | 0.8706 | 87.06% |
| CYP1A2 inhibition | - | 0.5822 | 58.22% |
| CYP2C8 inhibition | + | 0.4888 | 48.88% |
| CYP inhibitory promiscuity | - | 0.8223 | 82.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.7798 | 77.98% |
| Skin irritation | - | 0.7290 | 72.90% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | + | 0.6072 | 60.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7439 | 74.39% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8048 | 80.48% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5676 | 56.76% |
| Acute Oral Toxicity (c) | I | 0.5253 | 52.53% |
| Estrogen receptor binding | + | 0.8194 | 81.94% |
| Androgen receptor binding | + | 0.7453 | 74.53% |
| Thyroid receptor binding | - | 0.7397 | 73.97% |
| Glucocorticoid receptor binding | + | 0.8255 | 82.55% |
| Aromatase binding | + | 0.5984 | 59.84% |
| PPAR gamma | + | 0.6618 | 66.18% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.17% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.86% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.31% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.61% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.02% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.64% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.42% | 96.77% |
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 | 101834250 |
| LOTUS | LTS0116079 |
| wikiData | Q105109852 |