(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
| Internal ID | 86b93bdc-62b5-49d7-9000-90810b5c018a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one |
| SMILES (Canonical) | CC1(CCC2C(C1C(=C)CO)OC(=O)C2(C)O)C=C |
| SMILES (Isomeric) | C[C@]1(CC[C@@H]2[C@H]([C@H]1C(=C)CO)OC(=O)[C@]2(C)O)C=C |
| InChI | InChI=1S/C15H22O4/c1-5-14(3)7-6-10-12(11(14)9(2)8-16)19-13(17)15(10,4)18/h5,10-12,16,18H,1-2,6-8H2,3-4H3/t10-,11-,12-,14-,15-/m1/s1 |
| InChI Key | LASQZSRKRLHSPX-URFZWBKFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | - | 0.5917 | 59.17% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7011 | 70.11% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9000 | 90.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6239 | 62.39% |
| BSEP inhibitior | - | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein substrate | - | 0.8956 | 89.56% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.7291 | 72.91% |
| CYP2C9 inhibition | - | 0.7994 | 79.94% |
| CYP2C19 inhibition | - | 0.8707 | 87.07% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.6420 | 64.20% |
| CYP2C8 inhibition | - | 0.8380 | 83.80% |
| CYP inhibitory promiscuity | - | 0.7981 | 79.81% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7151 | 71.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | - | 0.8366 | 83.66% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | III | 0.5224 | 52.24% |
| Estrogen receptor binding | - | 0.5920 | 59.20% |
| Androgen receptor binding | + | 0.5282 | 52.82% |
| Thyroid receptor binding | - | 0.4916 | 49.16% |
| Glucocorticoid receptor binding | + | 0.6020 | 60.20% |
| Aromatase binding | - | 0.6561 | 65.61% |
| PPAR gamma | - | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.8298 | 82.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5937 | 59.37% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.75% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.31% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.20% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.43% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.00% | 96.61% |
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 | 163011240 |
| LOTUS | LTS0058073 |
| wikiData | Q105148916 |