Carbonarin J
| Internal ID | da8687db-0890-47a1-b3a1-69663d33ef12 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 4-[4-hydroxy-3-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)phenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2-dihydropyrrol-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H29NO9/c1-16-9-25(38)31-32(39)30-22(13-20(41-2)14-27(30)43-4)29(33(31)44-16)21-12-18(6-8-23(21)36)28-19(15-35-34(28)40)10-17-5-7-24(37)26(11-17)42-3/h5-9,11-14,36-37,39H,10,15H2,1-4H3,(H,35,40) |
| InChI Key | PXVHMBYUIBUMBP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H29NO9 |
| Molecular Weight | 595.60 g/mol |
| Exact Mass | 595.18423150 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9533 | 95.33% |
| Caco-2 | - | 0.8138 | 81.38% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5718 | 57.18% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9937 | 99.37% |
| P-glycoprotein inhibitior | + | 0.8801 | 88.01% |
| P-glycoprotein substrate | + | 0.6922 | 69.22% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | + | 0.6247 | 62.47% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.5619 | 56.19% |
| CYP2C9 inhibition | + | 0.6114 | 61.14% |
| CYP2C19 inhibition | - | 0.6597 | 65.97% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | - | 0.7063 | 70.63% |
| CYP2C8 inhibition | + | 0.8689 | 86.89% |
| CYP inhibitory promiscuity | - | 0.5086 | 50.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5524 | 55.24% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8074 | 80.74% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8656 | 86.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9164 | 91.64% |
| Acute Oral Toxicity (c) | III | 0.5255 | 52.55% |
| Estrogen receptor binding | + | 0.8731 | 87.31% |
| Androgen receptor binding | + | 0.8217 | 82.17% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.8608 | 86.08% |
| Aromatase binding | + | 0.6446 | 64.46% |
| PPAR gamma | + | 0.7654 | 76.54% |
| Honey bee toxicity | - | 0.7696 | 76.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8336 | 83.36% |
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 | 99.07% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 98.50% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.43% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.87% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.00% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.89% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.72% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.66% | 91.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.82% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.39% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.29% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.22% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.69% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.52% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.74% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.17% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.61% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.01% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.78% | 89.34% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.88% | 97.28% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 84.59% | 96.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.21% | 97.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.63% | 96.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.01% | 86.92% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.91% | 97.50% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.91% | 95.12% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.84% | 95.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.35% | 90.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.09% | 81.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.67% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.24% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587835 |
| LOTUS | LTS0073294 |
| wikiData | Q77625043 |