Sapotexanthin
| Internal ID | 08beaad4-192c-49bd-8b57-506da650c9a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1 |
| InChI Key | YWYZMPABROOXTM-BKGWKKLQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 11.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| RefChem:181265 |
| (all-E,5'R)-beta,kappa-carotene-6'-one |
| (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)-1-((1R)-1,2,2-trimethylcyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| CHEBI:70038 |
| Q27138377 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.7434 | 74.34% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4235 | 42.35% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | - | 0.4786 | 47.86% |
| OATP1B3 inhibitior | + | 0.8242 | 82.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8543 | 85.43% |
| P-glycoprotein substrate | - | 0.8170 | 81.70% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.8191 | 81.91% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.7709 | 77.09% |
| CYP2C8 inhibition | - | 0.7347 | 73.47% |
| CYP inhibitory promiscuity | - | 0.6098 | 60.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5176 | 51.76% |
| Eye corrosion | - | 0.9300 | 93.00% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | + | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9909 | 99.09% |
| Ames mutagenesis | - | 0.6020 | 60.20% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8219 | 82.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6383 | 63.83% |
| skin sensitisation | + | 0.9070 | 90.70% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6624 | 66.24% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8040 | 80.40% |
| Androgen receptor binding | + | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.7461 | 74.61% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | - | 0.6457 | 64.57% |
| PPAR gamma | + | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 93.36% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.66% | 89.63% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.41% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 92.29% | 91.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.98% | 94.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 91.44% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.04% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.28% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.96% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.85% | 91.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.74% | 91.07% |
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