[(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
| Internal ID | 5000601e-9249-49dd-820e-b4cc1b37d1ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=CCCC(=CC=CC(=CC(C12C(C=C(C(=O)C1O2)COC(=O)C)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/C=C/C(=C/C([C@@]12[C@H](C=C(C(=O)[C@@H]1O2)COC(=O)C)O)O)/C)/C)C |
| InChI | InChI=1S/C24H32O6/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(26)24-21(27)13-19(14-29-18(5)25)22(28)23(24)30-24/h7-8,10-13,20-21,23,26-27H,6,9,14H2,1-5H3/b11-7+,16-10+,17-12+/t20?,21-,23-,24+/m0/s1 |
| InChI Key | HQPQGSSTDSZDSY-ODVFITBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bc2ce700-85f3-11ee-bd03-cbbba46a47b6.jpg "2D Structure of [(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8289 | 82.89% |
| Caco-2 | - | 0.6071 | 60.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7170 | 71.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.6008 | 60.08% |
| P-glycoprotein substrate | - | 0.7253 | 72.53% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.5830 | 58.30% |
| CYP2C19 inhibition | - | 0.7804 | 78.04% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7318 | 73.18% |
| CYP2C8 inhibition | - | 0.6658 | 66.58% |
| CYP inhibitory promiscuity | - | 0.8392 | 83.92% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6293 | 62.93% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9525 | 95.25% |
| Skin irritation | - | 0.6266 | 62.66% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5414 | 54.14% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7010 | 70.10% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.5810 | 58.10% |
| Estrogen receptor binding | + | 0.7178 | 71.78% |
| Androgen receptor binding | + | 0.5847 | 58.47% |
| Thyroid receptor binding | - | 0.4948 | 49.48% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.5233 | 52.33% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 96.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.27% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.43% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.60% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101921796 |
| LOTUS | LTS0270836 |
| wikiData | Q104402546 |