Methyldihydromitorubrin
| Internal ID | 50cca179-44ac-40a7-a17c-0094bafaef3e |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-7-methyl-6,8-dioxo-3-propylisochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)OC |
| SMILES (Isomeric) | CCCC1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)OC |
| InChI | InChI=1S/C22H22O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-11,23H,5-6H2,1-4H3/t22-/m0/s1 |
| InChI Key | VOKSXQHAXBBDMM-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O7 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| [(7S)-7-methyl-6,8-dioxo-3-propylisochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate |
| ((7S)-7-methyl-6,8-dioxo-3-propylisochromen-7-yl) 4-hydroxy-2-methoxy-6-methylbenzoate |
| RefChem:158176 |
| CHEBI:206492 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.5827 | 58.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8104 | 81.04% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5807 | 58.07% |
| P-glycoprotein inhibitior | + | 0.7225 | 72.25% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.5997 | 59.97% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.6982 | 69.82% |
| CYP2C9 inhibition | - | 0.7586 | 75.86% |
| CYP2C19 inhibition | - | 0.6830 | 68.30% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.7042 | 70.42% |
| CYP2C8 inhibition | + | 0.8388 | 83.88% |
| CYP inhibitory promiscuity | - | 0.6484 | 64.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.7804 | 78.04% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | + | 0.5692 | 56.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4805 | 48.05% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5645 | 56.45% |
| skin sensitisation | - | 0.7872 | 78.72% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5073 | 50.73% |
| Acute Oral Toxicity (c) | III | 0.4932 | 49.32% |
| Estrogen receptor binding | + | 0.8292 | 82.92% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | + | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.6522 | 65.22% |
| Aromatase binding | + | 0.5782 | 57.82% |
| PPAR gamma | + | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 | 97.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.83% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.40% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.50% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.96% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.88% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.22% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.81% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10787028 |
| LOTUS | LTS0160776 |
| wikiData | Q105290239 |