Dihydrocarolic acid
| Internal ID | d93ab660-a01a-4a8f-9623-3c8c4138e586 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O4/c1-5-8(10)7(9(11)13-5)6-3-2-4-12-6/h1-4H2/b7-6+ |
| InChI Key | NBPJTZQIOVMOFS-VOTSOKGWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H8O4 |
| Molecular Weight | 180.16 g/mol |
| Exact Mass | 180.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3E)-5-methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5455 | 54.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8498 | 84.98% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein substrate | - | 0.9826 | 98.26% |
| CYP3A4 substrate | - | 0.6202 | 62.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.6510 | 65.10% |
| CYP2C8 inhibition | - | 0.9477 | 94.77% |
| CYP inhibitory promiscuity | - | 0.8776 | 87.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8971 | 89.71% |
| Carcinogenicity (trinary) | Non-required | 0.6536 | 65.36% |
| Eye corrosion | - | 0.8188 | 81.88% |
| Eye irritation | + | 0.9585 | 95.85% |
| Skin irritation | - | 0.6672 | 66.72% |
| Skin corrosion | - | 0.8691 | 86.91% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7073 | 70.73% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7574 | 75.74% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7665 | 76.65% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | - | 0.6245 | 62.45% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7465 | 74.65% |
| Glucocorticoid receptor binding | - | 0.8126 | 81.26% |
| Aromatase binding | - | 0.7306 | 73.06% |
| PPAR gamma | - | 0.6864 | 68.64% |
| Honey bee toxicity | - | 0.8539 | 85.39% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8993 | 89.93% |
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 | 94.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.65% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10442289 |
| LOTUS | LTS0274389 |
| wikiData | Q77508984 |