6,7-Dihydroxy-3-methoxy-3-methylphthalide
| Internal ID | dfb0b5df-a3c1-4516-b5ed-330e65978646 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-6,7-dihydroxy-3-methoxy-3-methyl-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O5/c1-10(14-2)5-3-4-6(11)8(12)7(5)9(13)15-10/h3-4,11-12H,1-2H3/t10-/m0/s1 |
| InChI Key | PPHNVRIRVQMSHS-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:103831 |
| (3S)-6,7-dihydroxy-3-methoxy-3-methyl-2-benzofuran-1-one |
| CHEBI:226126 |
| (3S)-6,7-dihydroxy-3-methoxy-3-methyl-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | + | 0.6714 | 67.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7255 | 72.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9007 | 90.07% |
| P-glycoprotein inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein substrate | - | 0.9477 | 94.77% |
| CYP3A4 substrate | + | 0.5065 | 50.65% |
| CYP2C9 substrate | - | 0.5830 | 58.30% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.7411 | 74.11% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.6445 | 64.45% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.6209 | 62.09% |
| CYP2C8 inhibition | + | 0.4786 | 47.86% |
| CYP inhibitory promiscuity | - | 0.7832 | 78.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8840 | 88.40% |
| Carcinogenicity (trinary) | Non-required | 0.5012 | 50.12% |
| Eye corrosion | - | 0.9320 | 93.20% |
| Eye irritation | + | 0.8640 | 86.40% |
| Skin irritation | - | 0.6051 | 60.51% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7608 | 76.08% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7924 | 79.24% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | II | 0.4211 | 42.11% |
| Estrogen receptor binding | + | 0.6623 | 66.23% |
| Androgen receptor binding | + | 0.5547 | 55.47% |
| Thyroid receptor binding | - | 0.6076 | 60.76% |
| Glucocorticoid receptor binding | - | 0.5857 | 58.57% |
| Aromatase binding | - | 0.5366 | 53.66% |
| PPAR gamma | - | 0.5750 | 57.50% |
| Honey bee toxicity | - | 0.9449 | 94.49% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8949 | 89.49% |
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 | 99.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.21% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.41% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.68% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.28% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.71% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586660 |
| LOTUS | LTS0215874 |
| wikiData | Q77511470 |