2-Heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxybenzoic acid
| Internal ID | 3e376e46-89d1-4777-a701-87ce14023504 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxybenzoic acid |
| SMILES (Canonical) | CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CCCCC)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CCCCC)O)C(=O)O |
| InChI | InChI=1S/C27H36O7/c1-4-6-8-9-11-13-18-15-21(17-22(28)24(18)26(30)31)34-27(32)25-19(12-10-7-5-2)14-20(33-3)16-23(25)29/h14-17,28-29H,4-13H2,1-3H3,(H,30,31) |
| InChI Key | DFZZPAUFVUEAMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 6.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9408 | 94.08% |
| Caco-2 | - | 0.6687 | 66.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8955 | 89.55% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | - | 0.2175 | 21.75% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7019 | 70.19% |
| P-glycoprotein inhibitior | + | 0.7939 | 79.39% |
| P-glycoprotein substrate | - | 0.7365 | 73.65% |
| CYP3A4 substrate | - | 0.5138 | 51.38% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | + | 0.5467 | 54.67% |
| CYP2C9 inhibition | - | 0.5175 | 51.75% |
| CYP2C19 inhibition | - | 0.5129 | 51.29% |
| CYP2D6 inhibition | - | 0.7910 | 79.10% |
| CYP1A2 inhibition | - | 0.5083 | 50.83% |
| CYP2C8 inhibition | + | 0.6852 | 68.52% |
| CYP inhibitory promiscuity | - | 0.5934 | 59.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7934 | 79.34% |
| Carcinogenicity (trinary) | Non-required | 0.7612 | 76.12% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.6947 | 69.47% |
| Skin irritation | - | 0.8194 | 81.94% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7101 | 71.01% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5364 | 53.64% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | II | 0.4430 | 44.30% |
| Estrogen receptor binding | + | 0.7201 | 72.01% |
| Androgen receptor binding | + | 0.7850 | 78.50% |
| Thyroid receptor binding | - | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | + | 0.7152 | 71.52% |
| Aromatase binding | + | 0.6268 | 62.68% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6094 | 60.94% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.61% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.46% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.71% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.23% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.47% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.20% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 83.05% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.35% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.29% | 89.63% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.85% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.62% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.90% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.42% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163043770 |
| LOTUS | LTS0043876 |
| wikiData | Q104253078 |