[3-Hydroxy-4-[18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3,5,5-trimethylcyclohexyl] acetate
| Internal ID | 707e28e5-1738-4204-b520-d7259ae9e5a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [3-hydroxy-4-[18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3,5,5-trimethylcyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H58O5/c1-30(18-14-20-32(3)22-23-37-38(6,7)28-36(46-34(5)43)29-40(37,10)45)16-12-13-17-31(2)19-15-21-33(4)24-25-42-39(8,9)26-35(44)27-41(42,11)47-42/h12-22,24-25,35-36,44-45H,26-29H2,1-11H3 |
| InChI Key | PVNVIBOWBAPFOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H58O5 |
| Molecular Weight | 642.90 g/mol |
| Exact Mass | 642.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 9.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-4-[18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3,5,5-trimethylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2eebee20-8685-11ee-bec8-a316b944f979.jpg "2D Structure of [3-Hydroxy-4-[18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3,5,5-trimethylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | - | 0.8311 | 83.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6346 | 63.46% |
| OATP2B1 inhibitior | + | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8179 | 81.79% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9900 | 99.00% |
| P-glycoprotein inhibitior | + | 0.7831 | 78.31% |
| P-glycoprotein substrate | - | 0.5720 | 57.20% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 0.8342 | 83.42% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8212 | 82.12% |
| CYP2C9 inhibition | - | 0.7686 | 76.86% |
| CYP2C19 inhibition | - | 0.6078 | 60.78% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.8309 | 83.09% |
| CYP2C8 inhibition | + | 0.4684 | 46.84% |
| CYP inhibitory promiscuity | - | 0.8548 | 85.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9056 | 90.56% |
| Carcinogenicity (trinary) | Non-required | 0.5322 | 53.22% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.6402 | 64.02% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8298 | 82.98% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6763 | 67.63% |
| skin sensitisation | - | 0.6118 | 61.18% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6685 | 66.85% |
| Acute Oral Toxicity (c) | I | 0.3397 | 33.97% |
| Estrogen receptor binding | + | 0.8423 | 84.23% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | + | 0.7261 | 72.61% |
| Glucocorticoid receptor binding | + | 0.7962 | 79.62% |
| Aromatase binding | + | 0.5777 | 57.77% |
| PPAR gamma | + | 0.7214 | 72.14% |
| Honey bee toxicity | - | 0.6832 | 68.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.16% | 91.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.13% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.08% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.06% | 92.94% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.96% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.40% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.15% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052451 |
| LOTUS | LTS0156835 |
| wikiData | Q105215542 |