4-[(3E,7E,10S)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one
| Internal ID | 227c2549-4131-4929-8229-43b46f88d486 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-[(3E,7E,10S)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-13(2)11-16(21)12-15(4)9-5-7-14(3)8-6-10-17-18-20(23-18)24-19(17)22/h8-9,11,16-18,20-21H,5-7,10,12H2,1-4H3/b14-8+,15-9+/t16-,17?,18?,20?/m1/s1 |
| InChI Key | MWCBIZFZQBYZJE-SPOQGDDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[(3E,7E,10S)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/epoxyeleganolactone.jpg "2D Structure of 4-[(3E,7E,10S)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | + | 0.6330 | 63.30% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7283 | 72.83% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8027 | 80.27% |
| P-glycoprotein inhibitior | - | 0.6087 | 60.87% |
| P-glycoprotein substrate | - | 0.7653 | 76.53% |
| CYP3A4 substrate | + | 0.5486 | 54.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.6752 | 67.52% |
| CYP2C9 inhibition | - | 0.8672 | 86.72% |
| CYP2C19 inhibition | - | 0.8337 | 83.37% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.7545 | 75.45% |
| CYP2C8 inhibition | - | 0.8704 | 87.04% |
| CYP inhibitory promiscuity | - | 0.9628 | 96.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8730 | 87.30% |
| Skin irritation | - | 0.5125 | 51.25% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5728 | 57.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6394 | 63.94% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7604 | 76.04% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6664 | 66.64% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | - | 0.5761 | 57.61% |
| Androgen receptor binding | - | 0.5160 | 51.60% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5635 | 56.35% |
| Aromatase binding | - | 0.6649 | 66.49% |
| PPAR gamma | + | 0.7258 | 72.58% |
| Honey bee toxicity | - | 0.7956 | 79.56% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9438 | 94.38% |
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 | 94.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.78% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.10% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.25% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.75% | 89.34% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.96% | 92.51% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.25% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.68% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.24% | 91.19% |
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 | 21773569 |
| LOTUS | LTS0046743 |
| wikiData | Q105173500 |