8,17-Dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20)-tetraene-5,12-dione
| Internal ID | e8a9ae04-8f14-42bf-ae56-23be395cdfc8 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 8,17-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20)-tetraene-5,12-dione |
| SMILES (Canonical) | CC12CCC(C3C1=C(C(=O)C4=C2C=C5C(=O)CCC(C5=C4)O)OC3)O |
| SMILES (Isomeric) | CC12CCC(C3C1=C(C(=O)C4=C2C=C5C(=O)CCC(C5=C4)O)OC3)O |
| InChI | InChI=1S/C20H20O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h6-7,12,14,16,21,23H,2-5,8H2,1H3 |
| InChI Key | LDBFCXDBDKSROL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 8,17-Dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20)-tetraene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5a700ca0-862d-11ee-b491-2d023a353dba.jpg "2D Structure of 8,17-Dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20)-tetraene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5915 | 59.15% |
| Blood Brain Barrier | + | 0.5928 | 59.28% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8645 | 86.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5604 | 56.04% |
| BSEP inhibitior | - | 0.6998 | 69.98% |
| P-glycoprotein inhibitior | - | 0.8059 | 80.59% |
| P-glycoprotein substrate | - | 0.6041 | 60.41% |
| CYP3A4 substrate | + | 0.6389 | 63.89% |
| CYP2C9 substrate | - | 0.7587 | 75.87% |
| CYP2D6 substrate | - | 0.8271 | 82.71% |
| CYP3A4 inhibition | - | 0.8057 | 80.57% |
| CYP2C9 inhibition | - | 0.7210 | 72.10% |
| CYP2C19 inhibition | - | 0.8389 | 83.89% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.5386 | 53.86% |
| CYP2C8 inhibition | - | 0.6767 | 67.67% |
| CYP inhibitory promiscuity | - | 0.8810 | 88.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4902 | 49.02% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.6324 | 63.24% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7886 | 78.86% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8398 | 83.98% |
| Acute Oral Toxicity (c) | III | 0.4470 | 44.70% |
| Estrogen receptor binding | + | 0.7258 | 72.58% |
| Androgen receptor binding | + | 0.6373 | 63.73% |
| Thyroid receptor binding | - | 0.6415 | 64.15% |
| Glucocorticoid receptor binding | + | 0.7740 | 77.40% |
| Aromatase binding | + | 0.5312 | 53.12% |
| PPAR gamma | + | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.8412 | 84.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.20% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.94% | 92.94% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.78% | 83.57% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.36% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.45% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.95% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.58% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.93% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.00% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.88% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.98% | 93.40% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.92% | 98.46% |
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 | 14133650 |
| LOTUS | LTS0272619 |
| wikiData | Q105150138 |