4-(3',5'-Dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopentane]-1'-ylidene)but-2-enoic acid
| Internal ID | 70145a53-c157-4005-ab38-e590eeeecb1f |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 4-(3',5'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopentane]-1'-ylidene)but-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O6/c20-13-10-16(21)19(12(13)6-3-9-17(22)23)24-14-7-1-4-11-5-2-8-15(25-19)18(11)14/h1-9,13,16,20-21H,10H2,(H,22,23) |
| InChI Key | GYUMSFUODMAKEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O6 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-(3',5'-Dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopentane]-1'-ylidene)but-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/670f0aa0-80c0-11ee-ba1f-eba57d090354.jpg "2D Structure of 4-(3',5'-Dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopentane]-1'-ylidene)but-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9363 | 93.63% |
| Caco-2 | - | 0.8167 | 81.67% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5366 | 53.66% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.8741 | 87.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7243 | 72.43% |
| P-glycoprotein inhibitior | - | 0.7464 | 74.64% |
| P-glycoprotein substrate | - | 0.8535 | 85.35% |
| CYP3A4 substrate | + | 0.5285 | 52.85% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | + | 0.5617 | 56.17% |
| CYP2C9 inhibition | - | 0.8090 | 80.90% |
| CYP2C19 inhibition | - | 0.7784 | 77.84% |
| CYP2D6 inhibition | - | 0.8698 | 86.98% |
| CYP1A2 inhibition | - | 0.8701 | 87.01% |
| CYP2C8 inhibition | - | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | - | 0.6791 | 67.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.3877 | 38.77% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.7158 | 71.58% |
| Skin irritation | - | 0.5675 | 56.75% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8136 | 81.36% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6497 | 64.97% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4722 | 47.22% |
| Acute Oral Toxicity (c) | III | 0.3128 | 31.28% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.6871 | 68.71% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.7654 | 76.54% |
| Aromatase binding | + | 0.7183 | 71.83% |
| PPAR gamma | + | 0.7829 | 78.29% |
| Honey bee toxicity | - | 0.8236 | 82.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9119 | 91.19% |
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 | 94.83% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.64% | 89.63% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.20% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.92% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.68% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.09% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.19% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.01% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 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 | 162814080 |
| LOTUS | LTS0019491 |
| wikiData | Q104167612 |