(1R,2S,5R)-1,5-Dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid
| Internal ID | 636de00e-606d-42b3-9b6e-60a0b129f1c2 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,2S,5R)-1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O4/c1-4-5(7(11)12)8(2)9(3,13-8)6(4)10/h5H,1H2,2-3H3,(H,11,12)/t5-,8-,9+/m1/s1 |
| InChI Key | HBECYYFDLZZMPL-CGMLFGJQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1R,2S,5R)-1,5-Dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid |
![2D Structure of (1R,2S,5R)-1,5-Dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2beta3beta-epoxy-23-dimethyl-5-methylene-4-oxocyclopentane-1alpha-carboxylic-acid.jpg "2D Structure of (1R,2S,5R)-1,5-Dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9264 | 92.64% |
| Caco-2 | - | 0.5572 | 55.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6603 | 66.03% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9641 | 96.41% |
| P-glycoprotein inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein substrate | - | 0.9691 | 96.91% |
| CYP3A4 substrate | - | 0.5606 | 56.06% |
| CYP2C9 substrate | + | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.9403 | 94.03% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.8705 | 87.05% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9456 | 94.56% |
| Eye irritation | + | 0.5903 | 59.03% |
| Skin irritation | + | 0.5382 | 53.82% |
| Skin corrosion | - | 0.8564 | 85.64% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8364 | 83.64% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7493 | 74.93% |
| skin sensitisation | - | 0.6072 | 60.72% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7934 | 79.34% |
| Acute Oral Toxicity (c) | III | 0.4119 | 41.19% |
| Estrogen receptor binding | - | 0.6090 | 60.90% |
| Androgen receptor binding | - | 0.5653 | 56.53% |
| Thyroid receptor binding | - | 0.7825 | 78.25% |
| Glucocorticoid receptor binding | - | 0.8594 | 85.94% |
| Aromatase binding | - | 0.5876 | 58.76% |
| PPAR gamma | - | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.9533 | 95.33% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8955 | 89.55% |
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 | 89.43% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.25% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.07% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14240209 |
| LOTUS | LTS0115314 |
| wikiData | Q77490995 |