(1R,4R,13R,14R,18S)-7,13,18-trihydroxy-17-methyl-19,20-dioxapentacyclo[12.4.1.11,4.04,13.06,11]icosa-6(11),7,9,16-tetraene-5,12,15-trione
| Internal ID | 5c412bdf-ac58-4365-8d8a-d59cfcc590ed |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (1R,4R,13R,14R,18S)-7,13,18-trihydroxy-17-methyl-19,20-dioxapentacyclo[12.4.1.11,4.04,13.06,11]icosa-6(11),7,9,16-tetraene-5,12,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O8/c1-8-7-11(21)16-19(25)14(23)9-3-2-4-10(20)12(9)15(24)17(19)5-6-18(26-16,27-17)13(8)22/h2-4,7,13,16,20,22,25H,5-6H2,1H3/t13-,16-,17-,18+,19+/m0/s1 |
| InChI Key | SUPQFCHLAKPQDQ-BHWRABCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O8 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (1R,4R,13R,14R,18S)-7,13,18-trihydroxy-17-methyl-19,20-dioxapentacyclo[12.4.1.11,4.04,13.06,11]icosa-6(11),7,9,16-tetraene-5,12,15-trione |
![2D Structure of (1R,4R,13R,14R,18S)-7,13,18-trihydroxy-17-methyl-19,20-dioxapentacyclo[12.4.1.11,4.04,13.06,11]icosa-6(11),7,9,16-tetraene-5,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/f718e360-823a-11ee-a24f-97806b3a08d0.jpg "2D Structure of (1R,4R,13R,14R,18S)-7,13,18-trihydroxy-17-methyl-19,20-dioxapentacyclo[12.4.1.11,4.04,13.06,11]icosa-6(11),7,9,16-tetraene-5,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | - | 0.6696 | 66.96% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8488 | 84.88% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | - | 0.8109 | 81.09% |
| P-glycoprotein substrate | - | 0.5339 | 53.39% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | + | 0.5554 | 55.54% |
| CYP2C19 inhibition | - | 0.5743 | 57.43% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.5518 | 55.18% |
| CYP2C8 inhibition | + | 0.5874 | 58.74% |
| CYP inhibitory promiscuity | - | 0.7764 | 77.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5651 | 56.51% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8434 | 84.34% |
| Skin irritation | - | 0.6385 | 63.85% |
| Skin corrosion | - | 0.8566 | 85.66% |
| Ames mutagenesis | + | 0.5672 | 56.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9055 | 90.55% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7400 | 74.00% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5231 | 52.31% |
| Acute Oral Toxicity (c) | I | 0.4148 | 41.48% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | + | 0.7096 | 70.96% |
| Thyroid receptor binding | + | 0.5205 | 52.05% |
| Glucocorticoid receptor binding | + | 0.7323 | 73.23% |
| Aromatase binding | + | 0.6737 | 67.37% |
| PPAR gamma | + | 0.6668 | 66.68% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9460 | 94.60% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.96% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.79% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.61% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.91% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.51% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.38% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.12% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.04% | 93.99% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.97% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.67% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.58% | 97.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.70% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.55% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.31% | 94.80% |
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 | 10384636 |
| LOTUS | LTS0213927 |
| wikiData | Q105261271 |