Purpurone
| Internal ID | 51068a76-1a65-4d9f-b9bf-2f63ba18f990 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaene-9,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H27NO11/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(51)23-15-31(49)29(47)13-21(23)35(37)36-22-14-30(48)32(50)16-24(22)40(52)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-50H,9-10H2 |
| InChI Key | USHRRYVVGLGHAL-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C40H27NO11 |
| Molecular Weight | 697.60 g/mol |
| Exact Mass | 697.15841068 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| CHEMBL1214277 |
| SCHEMBL13953096 |
| BDBM50394675 |
| bis(3,4-dihydroxyphenyl)-tetrahydroxy-[2-(4-hydroxyphenyl)ethyl][?]dione |
| 6,8-bis(3,4-Dihydroxyphenyl)-2,3,11,12-tetrahydroxy-7-[2-(4-hydroxyphenyl)ethyl]-5H-dibenzo[c,g]carbazole-5,9(7H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9557 | 95.57% |
| Caco-2 | - | 0.8848 | 88.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | + | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6707 | 67.07% |
| BSEP inhibitior | + | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | + | 0.5980 | 59.80% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7881 | 78.81% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.6141 | 61.41% |
| CYP2C19 inhibition | - | 0.8157 | 81.57% |
| CYP2D6 inhibition | - | 0.6564 | 65.64% |
| CYP1A2 inhibition | + | 0.6233 | 62.33% |
| CYP2C8 inhibition | + | 0.7085 | 70.85% |
| CYP inhibitory promiscuity | + | 0.6225 | 62.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4773 | 47.73% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.7316 | 73.16% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7545 | 75.45% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8457 | 84.57% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8164 | 81.64% |
| Acute Oral Toxicity (c) | III | 0.5831 | 58.31% |
| Estrogen receptor binding | + | 0.8455 | 84.55% |
| Androgen receptor binding | + | 0.8786 | 87.86% |
| Thyroid receptor binding | - | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | + | 0.7716 | 77.16% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | + | 0.8289 | 82.89% |
| Honey bee toxicity | - | 0.7553 | 75.53% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.77% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.52% | 95.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.40% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.73% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.29% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.36% | 91.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.86% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.79% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.28% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.11% | 95.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.80% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.41% | 80.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.42% | 98.35% |
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 | 135466913 |
| LOTUS | LTS0116011 |
| wikiData | Q105278201 |