6,8-dihydroxy-3,4,5-trimethyl-1-(4-methyl-2-oxopent-3-enyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
| Internal ID | 61afcabe-0d49-4d6b-8134-c3473daaea3b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 6,8-dihydroxy-3,4,5-trimethyl-1-(4-methyl-2-oxopent-3-enyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | CC1C(OC(C2=C(C(=C(C(=C12)C)O)C(=O)O)O)CC(=O)C=C(C)C)C |
| SMILES (Isomeric) | CC1C(OC(C2=C(C(=C(C(=C12)C)O)C(=O)O)O)CC(=O)C=C(C)C)C |
| InChI | InChI=1S/C19H24O6/c1-8(2)6-12(20)7-13-15-14(9(3)11(5)25-13)10(4)17(21)16(18(15)22)19(23)24/h6,9,11,13,21-22H,7H2,1-5H3,(H,23,24) |
| InChI Key | LIWASYWKADUSSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9133 | 91.33% |
| Caco-2 | + | 0.5424 | 54.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8130 | 81.30% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7189 | 71.89% |
| P-glycoprotein inhibitior | - | 0.6412 | 64.12% |
| P-glycoprotein substrate | - | 0.7165 | 71.65% |
| CYP3A4 substrate | - | 0.5137 | 51.37% |
| CYP2C9 substrate | + | 0.6369 | 63.69% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.6628 | 66.28% |
| CYP2C9 inhibition | + | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.5562 | 55.62% |
| CYP2D6 inhibition | - | 0.7991 | 79.91% |
| CYP1A2 inhibition | - | 0.5757 | 57.57% |
| CYP2C8 inhibition | - | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | + | 0.6916 | 69.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4891 | 48.91% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.6824 | 68.24% |
| Skin irritation | - | 0.6785 | 67.85% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5208 | 52.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5944 | 59.44% |
| skin sensitisation | - | 0.6613 | 66.13% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8392 | 83.92% |
| Acute Oral Toxicity (c) | III | 0.3902 | 39.02% |
| Estrogen receptor binding | + | 0.6652 | 66.52% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | - | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.7169 | 71.69% |
| Aromatase binding | - | 0.6211 | 62.11% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.9461 | 94.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 | 90.73% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.50% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.37% | 93.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.25% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.73% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.75% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162965555 |
| LOTUS | LTS0201434 |
| wikiData | Q104170989 |