(1R,17R,18S)-18-hydroxy-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-6,11,16-trione
| Internal ID | 44831454-3bf7-41b5-b0b0-611b179531eb |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (1R,17R,18S)-18-hydroxy-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-6,11,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O6/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/h3,5,7,18-19,24H,4,6H2,1-2H3/t18-,19+,20+/m0/s1 |
| InChI Key | YEIGUXGHHKAURB-XUVXKRRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O6 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,17R,18S)-18-hydroxy-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-6,11,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6e22b0b0-82de-11ee-a43b-c9e121bc5a86.jpg "2D Structure of (1R,17R,18S)-18-hydroxy-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-6,11,16-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.5361 | 53.61% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8151 | 81.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8797 | 87.97% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4780 | 47.80% |
| P-glycoprotein inhibitior | - | 0.6600 | 66.00% |
| P-glycoprotein substrate | - | 0.6475 | 64.75% |
| CYP3A4 substrate | + | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.7214 | 72.14% |
| CYP2C9 inhibition | - | 0.7367 | 73.67% |
| CYP2C19 inhibition | - | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.6049 | 60.49% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7977 | 79.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4928 | 49.28% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7363 | 73.63% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5059 | 50.59% |
| Acute Oral Toxicity (c) | III | 0.4897 | 48.97% |
| Estrogen receptor binding | + | 0.6269 | 62.69% |
| Androgen receptor binding | + | 0.6182 | 61.82% |
| Thyroid receptor binding | - | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.7175 | 71.75% |
| Aromatase binding | - | 0.5753 | 57.53% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8013 | 80.13% |
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 | 97.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.48% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.67% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.89% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.67% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.84% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.40% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.26% | 82.38% |
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 | 101305711 |
| LOTUS | LTS0171425 |
| wikiData | Q105347263 |