(5S,6R)-beta-carotene 5,6-epoxide
| Internal ID | 2ac728d1-8c85-4928-a900-3cdfdc416418 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R,6S)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23[C@@](O2)(CCCC3(C)C)C)/C)/C |
| InChI | InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1 |
| InChI Key | RVCRIPILOFSMFG-MLLMWRMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 11.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| 5S,6R-epoxy-5,6-dihydro-beta,beta-carotene |
| CHEBI:35309 |
| LMPR01070292 |
| (5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene |
| Q27116450 |
| (1R,6S)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.7521 | 75.21% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4997 | 49.97% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | - | 0.5829 | 58.29% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.8258 | 82.58% |
| P-glycoprotein substrate | - | 0.8031 | 80.31% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.6140 | 61.40% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.8875 | 88.75% |
| CYP2C9 inhibition | - | 0.5994 | 59.94% |
| CYP2C19 inhibition | + | 0.5964 | 59.64% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | + | 0.5094 | 50.94% |
| CYP2C8 inhibition | - | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | - | 0.6605 | 66.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5685 | 56.85% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | + | 0.5246 | 52.46% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | - | 0.5256 | 52.56% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8451 | 84.51% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5253 | 52.53% |
| skin sensitisation | + | 0.7263 | 72.63% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7619 | 76.19% |
| Acute Oral Toxicity (c) | III | 0.7493 | 74.93% |
| Estrogen receptor binding | + | 0.8547 | 85.47% |
| Androgen receptor binding | + | 0.7558 | 75.58% |
| Thyroid receptor binding | + | 0.7555 | 75.55% |
| Glucocorticoid receptor binding | + | 0.7658 | 76.58% |
| Aromatase binding | - | 0.6039 | 60.39% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.8612 | 86.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.32% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 94.76% | 91.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.23% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 93.78% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 93.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.73% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.66% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.40% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9548874 |
| NPASS | NPC75236 |
| LOTUS | LTS0210991 |
| wikiData | Q27116450 |