Notatic acid
| Internal ID | 332b38cb-595b-4729-ad2e-e8bf5f915621 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3-hydroxy-9-methoxy-1,7,10-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)C)OC |
| InChI | InChI=1S/C18H16O7/c1-7-5-11(23-4)8(2)16-13(7)18(22)24-12-6-10(19)14(17(20)21)9(3)15(12)25-16/h5-6,19H,1-4H3,(H,20,21) |
| InChI Key | IXEVSIMCIWOSQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 38636-86-1 |
| DTXSID90337352 |
| CHEBI:144181 |
| IXEVSIMCIWOSQO-UHFFFAOYSA-N |
| 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-1,4,6-trimethyl-11-oxo- |
| 8-Hydroxy-3-methoxy-1,4,6-trimethyl-11-oxo-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8786 | 87.86% |
| Caco-2 | + | 0.7747 | 77.47% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7757 | 77.57% |
| OATP1B3 inhibitior | - | 0.4736 | 47.36% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7021 | 70.21% |
| P-glycoprotein inhibitior | - | 0.7743 | 77.43% |
| P-glycoprotein substrate | - | 0.9229 | 92.29% |
| CYP3A4 substrate | + | 0.5211 | 52.11% |
| CYP2C9 substrate | + | 0.5757 | 57.57% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.7904 | 79.04% |
| CYP2C9 inhibition | - | 0.9345 | 93.45% |
| CYP2C19 inhibition | - | 0.9256 | 92.56% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | + | 0.5491 | 54.91% |
| CYP inhibitory promiscuity | - | 0.7901 | 79.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5124 | 51.24% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.8156 | 81.56% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.6814 | 68.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5147 | 51.47% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5712 | 57.12% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5826 | 58.26% |
| Acute Oral Toxicity (c) | II | 0.5509 | 55.09% |
| Estrogen receptor binding | + | 0.8084 | 80.84% |
| Androgen receptor binding | - | 0.5265 | 52.65% |
| Thyroid receptor binding | - | 0.6358 | 63.58% |
| Glucocorticoid receptor binding | - | 0.5245 | 52.45% |
| Aromatase binding | - | 0.5248 | 52.48% |
| PPAR gamma | + | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.06% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.02% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.02% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.55% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.12% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.20% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.74% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.70% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.62% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.96% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.89% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.75% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.80% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.26% | 82.38% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.01% | 94.42% |
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 | 542116 |
| LOTUS | LTS0107587 |
| wikiData | Q82105137 |