Preprasinoxanthin
| Internal ID | 0499248d-8970-40f3-9c7e-c82971f6943d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-23,33-35,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,39+,40-/m0/s1 |
| InChI Key | UDHCTKONQXLHKV-YRZLMHPLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H56O4 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 9.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| LMPR01070201 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.8123 | 81.23% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5997 | 59.97% |
| OATP2B1 inhibitior | + | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | + | 0.7728 | 77.28% |
| P-glycoprotein substrate | - | 0.5228 | 52.28% |
| CYP3A4 substrate | + | 0.6764 | 67.64% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.8011 | 80.11% |
| CYP2C9 inhibition | - | 0.8210 | 82.10% |
| CYP2C19 inhibition | - | 0.7281 | 72.81% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.8418 | 84.18% |
| CYP2C8 inhibition | + | 0.4783 | 47.83% |
| CYP inhibitory promiscuity | - | 0.8846 | 88.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.6066 | 60.66% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9193 | 91.93% |
| Skin irritation | - | 0.5913 | 59.13% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8113 | 81.13% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.5571 | 55.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6060 | 60.60% |
| Acute Oral Toxicity (c) | I | 0.3559 | 35.59% |
| Estrogen receptor binding | + | 0.8383 | 83.83% |
| Androgen receptor binding | + | 0.7025 | 70.25% |
| Thyroid receptor binding | + | 0.6843 | 68.43% |
| Glucocorticoid receptor binding | + | 0.8125 | 81.25% |
| Aromatase binding | + | 0.5592 | 55.92% |
| PPAR gamma | + | 0.7362 | 73.62% |
| Honey bee toxicity | - | 0.8031 | 80.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 96.72% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.63% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.37% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.85% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
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 | 16061300 |
| LOTUS | LTS0252246 |
| wikiData | Q76507292 |