Penixanthone D
| Internal ID | 69ae4fbf-686a-4aed-99cb-ebae9675194c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 4,11-dihydroxy-10,12-dimethyl-2,14-dioxo-9-oxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7,12-tetraene-16-carboxylate |
| SMILES (Canonical) | CC1=CC(=O)C23CC(C1(C2(OC4=CC=CC(=C4C3=O)O)C)O)C(=O)OC |
| SMILES (Isomeric) | CC1=CC(=O)C23CC(C1(C2(OC4=CC=CC(=C4C3=O)O)C)O)C(=O)OC |
| InChI | InChI=1S/C19H18O7/c1-9-7-13(21)18-8-10(16(23)25-3)19(9,24)17(18,2)26-12-6-4-5-11(20)14(12)15(18)22/h4-7,10,20,24H,8H2,1-3H3 |
| InChI Key | ZUAWISWAXQRIBE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| methyl 4,11-dihydroxy-10,12-dimethyl-2,14-dioxo-9-oxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7,12-tetraene-16-carboxylate |
| Methyl 4,11-dihydroxy-10,12-dimethyl-2,14-dioxo-9-oxatetracyclo(9.3.2.0,.0,)hexadeca-3,5,7,12-tetraene-16-carboxylic acid |
| methyl 4,11-dihydroxy-10,12-dimethyl-2,14-dioxo-9-oxatetracyclo(9.3.2.01,10.03,8)hexadeca-3,5,7,12-tetraene-16-carboxylate |
| Methyl 4,11-dihydroxy-10,12-dimethyl-2,14-dioxo-9-oxatetracyclo[9.3.2.0,.0,]hexadeca-3,5,7,12-tetraene-16-carboxylic acid |
| RefChem:171235 |
| CHEBI:206631 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.5487 | 54.87% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5092 | 50.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.8224 | 82.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4843 | 48.43% |
| P-glycoprotein inhibitior | - | 0.7661 | 76.61% |
| P-glycoprotein substrate | - | 0.6042 | 60.42% |
| CYP3A4 substrate | + | 0.6677 | 66.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8747 | 87.47% |
| CYP3A4 inhibition | - | 0.8172 | 81.72% |
| CYP2C9 inhibition | - | 0.6044 | 60.44% |
| CYP2C19 inhibition | + | 0.5716 | 57.16% |
| CYP2D6 inhibition | - | 0.8504 | 85.04% |
| CYP1A2 inhibition | + | 0.6335 | 63.35% |
| CYP2C8 inhibition | + | 0.4906 | 49.06% |
| CYP inhibitory promiscuity | - | 0.6023 | 60.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.6621 | 66.21% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8286 | 82.86% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5473 | 54.73% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8216 | 82.16% |
| Acute Oral Toxicity (c) | II | 0.3652 | 36.52% |
| Estrogen receptor binding | + | 0.6617 | 66.17% |
| Androgen receptor binding | + | 0.7754 | 77.54% |
| Thyroid receptor binding | - | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.6030 | 60.30% |
| Aromatase binding | - | 0.5129 | 51.29% |
| PPAR gamma | + | 0.6407 | 64.07% |
| Honey bee toxicity | - | 0.8751 | 87.51% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 98.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.29% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.44% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.02% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.28% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.24% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.81% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.24% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.86% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.35% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682711 |
| LOTUS | LTS0018759 |
| wikiData | Q105383450 |