16,18-Dihydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-dione
| Internal ID | 1ad55000-f2ca-4333-993b-2027558b9819 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 16,18-dihydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-dione |
| SMILES (Canonical) | CC12C(C(C(C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)OC)O |
| SMILES (Isomeric) | CC12C(C(C(C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)OC)O |
| InChI | InChI=1S/C20H18O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,15,18-19,22,24H,4,6H2,1-2H3 |
| InChI Key | JZAFRYPNQHUUMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 16,18-Dihydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ba166b90-8702-11ee-bfbf-dbaceacb44c0.jpg "2D Structure of 16,18-Dihydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9406 | 94.06% |
| Caco-2 | + | 0.5335 | 53.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7656 | 76.56% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6952 | 69.52% |
| P-glycoprotein inhibitior | - | 0.7586 | 75.86% |
| P-glycoprotein substrate | - | 0.6035 | 60.35% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.6966 | 69.66% |
| CYP2C9 inhibition | - | 0.6403 | 64.03% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | - | 0.5951 | 59.51% |
| CYP2C8 inhibition | + | 0.5858 | 58.58% |
| CYP inhibitory promiscuity | - | 0.6404 | 64.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5382 | 53.82% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.8880 | 88.80% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7325 | 73.25% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8551 | 85.51% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6196 | 61.96% |
| Acute Oral Toxicity (c) | III | 0.5477 | 54.77% |
| Estrogen receptor binding | + | 0.6715 | 67.15% |
| Androgen receptor binding | + | 0.5887 | 58.87% |
| Thyroid receptor binding | - | 0.6383 | 63.83% |
| Glucocorticoid receptor binding | + | 0.7483 | 74.83% |
| Aromatase binding | - | 0.4876 | 48.76% |
| PPAR gamma | + | 0.6947 | 69.47% |
| Honey bee toxicity | - | 0.7751 | 77.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7765 | 77.65% |
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 | 96.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.00% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.73% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.76% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.41% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.86% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.08% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.49% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
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 | 90981 |
| LOTUS | LTS0120136 |
| wikiData | Q104170019 |