Massarinin A
| Internal ID | 31b32fb9-fcb4-45ac-9ca9-62e5e5711c1c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 3-hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O6/c1-11-9-15(24)16(13(10-22)19(11)26-4)18(25)17-14(23)6-5-12-7-8-21(2,3)27-20(12)17/h5-10,23-24H,1-4H3 |
| InChI Key | MEPDGCUSJWFRRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3-hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde |
| RefChem:155948 |
| 259235-77-3 |
| Mabetaarinin A |
| CHEMBL451710 |
| SCHEMBL16227170 |
| CHEBI:221921 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | + | 0.7714 | 77.14% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6552 | 65.52% |
| P-glycoprotein inhibitior | + | 0.7001 | 70.01% |
| P-glycoprotein substrate | - | 0.7603 | 76.03% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.6155 | 61.55% |
| CYP2C9 inhibition | - | 0.5503 | 55.03% |
| CYP2C19 inhibition | - | 0.5352 | 53.52% |
| CYP2D6 inhibition | - | 0.7900 | 79.00% |
| CYP1A2 inhibition | + | 0.7882 | 78.82% |
| CYP2C8 inhibition | + | 0.6860 | 68.60% |
| CYP inhibitory promiscuity | + | 0.5616 | 56.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5120 | 51.20% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.7826 | 78.26% |
| Skin irritation | - | 0.7883 | 78.83% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5369 | 53.69% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5061 | 50.61% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4899 | 48.99% |
| Acute Oral Toxicity (c) | III | 0.5817 | 58.17% |
| Estrogen receptor binding | + | 0.9336 | 93.36% |
| Androgen receptor binding | + | 0.6067 | 60.67% |
| Thyroid receptor binding | + | 0.7283 | 72.83% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.5910 | 59.10% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.9188 | 91.88% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 98.31% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.25% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.55% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.48% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.11% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.86% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.76% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 83.38% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.28% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.81% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.15% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10044532 |
| LOTUS | LTS0199766 |
| wikiData | Q77506173 |