(5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
| Internal ID | 947daef8-88ac-483d-bdf3-781d92509ee5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5R,6S,7aS)-6-ethenyl-3-(hydroxymethyl)-6-methyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one |
| SMILES (Canonical) | CC(=C)C1CC2=C(C(=O)OC2CC1(C)C=C)CO |
| SMILES (Isomeric) | CC(=C)[C@H]1CC2=C(C(=O)O[C@H]2C[C@@]1(C)C=C)CO |
| InChI | InChI=1S/C15H20O3/c1-5-15(4)7-13-10(6-12(15)9(2)3)11(8-16)14(17)18-13/h5,12-13,16H,1-2,6-8H2,3-4H3/t12-,13+,15-/m1/s1 |
| InChI Key | NDVJSXSKANWNDO-VNHYZAJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5331 | 53.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | - | 0.8516 | 85.16% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.8145 | 81.45% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8876 | 88.76% |
| CYP3A4 inhibition | - | 0.6765 | 67.65% |
| CYP2C9 inhibition | - | 0.8907 | 89.07% |
| CYP2C19 inhibition | - | 0.8256 | 82.56% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.6444 | 64.44% |
| CYP2C8 inhibition | - | 0.8833 | 88.33% |
| CYP inhibitory promiscuity | - | 0.8243 | 82.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.6339 | 63.39% |
| Skin irritation | - | 0.5523 | 55.23% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4695 | 46.95% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.7484 | 74.84% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8425 | 84.25% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | - | 0.7101 | 71.01% |
| Androgen receptor binding | - | 0.4882 | 48.82% |
| Thyroid receptor binding | - | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | - | 0.5085 | 50.85% |
| Aromatase binding | - | 0.6765 | 67.65% |
| PPAR gamma | - | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.8063 | 80.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 95.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.53% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.30% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.88% | 97.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.76% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.35% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 12041555 |
| LOTUS | LTS0220750 |
| wikiData | Q105177738 |