agnestadride A
| Internal ID | 6aebea4a-3ad9-423f-8eb4-3fd98cec38ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 6-but-1-enyl-3-hydroxy-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),6-diene-5,11,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O6/c1-3-5-7-10-12-9-8-11-14(17(21)23-15(11)19)13(6-4-2)18(12,22)24-16(10)20/h5,7,13,22H,3-4,6,8-9H2,1-2H3 |
| InChI Key | XYCWVVKRGCDXIK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:215092 |
| 6-but-1-enyl-3-hydroxy-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),6-diene-5,11,13-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | + | 0.6217 | 62.17% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7712 | 77.12% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7820 | 78.20% |
| BSEP inhibitior | + | 0.6034 | 60.34% |
| P-glycoprotein inhibitior | - | 0.6614 | 66.14% |
| P-glycoprotein substrate | - | 0.7022 | 70.22% |
| CYP3A4 substrate | + | 0.5492 | 54.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.7005 | 70.05% |
| CYP2C9 inhibition | - | 0.6725 | 67.25% |
| CYP2C19 inhibition | - | 0.7854 | 78.54% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.5622 | 56.22% |
| CYP2C8 inhibition | - | 0.7353 | 73.53% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4852 | 48.52% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.5944 | 59.44% |
| Skin corrosion | - | 0.8743 | 87.43% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6365 | 63.65% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7589 | 75.89% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5209 | 52.09% |
| Acute Oral Toxicity (c) | II | 0.4499 | 44.99% |
| Estrogen receptor binding | + | 0.6979 | 69.79% |
| Androgen receptor binding | + | 0.5469 | 54.69% |
| Thyroid receptor binding | - | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | + | 0.6764 | 67.64% |
| Aromatase binding | - | 0.7163 | 71.63% |
| PPAR gamma | + | 0.7352 | 73.52% |
| Honey bee toxicity | - | 0.8305 | 83.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 | 95.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.50% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.08% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586049 |
| LOTUS | LTS0248654 |
| wikiData | Q77497776 |