beta-Cryptoxathin-5',6'-epoxide
| Internal ID | f3a070cc-5a32-4464-a5be-fd451ab1c010 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(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(C[C@@H](C1)O)(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/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1 |
| InChI Key | LLQCIZOXARRMDO-HGTNRAFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 11.30 |
| Atomic LogP (AlogP) | 10.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 29291-23-4 |
| (3R,5'R,6'S)-5',6'-Epoxy-beta-cryptoxanthin |
| Q63409467 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.7758 | 77.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4849 | 48.49% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.7385 | 73.85% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9914 | 99.14% |
| P-glycoprotein inhibitior | + | 0.7947 | 79.47% |
| P-glycoprotein substrate | - | 0.6231 | 62.31% |
| CYP3A4 substrate | + | 0.6907 | 69.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7596 | 75.96% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.7930 | 79.30% |
| CYP2C19 inhibition | - | 0.6452 | 64.52% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.7094 | 70.94% |
| CYP2C8 inhibition | + | 0.4466 | 44.66% |
| CYP inhibitory promiscuity | - | 0.8885 | 88.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | + | 0.5056 | 50.56% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6616 | 66.16% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8188 | 81.88% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7001 | 70.01% |
| skin sensitisation | + | 0.6187 | 61.87% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6303 | 63.03% |
| Acute Oral Toxicity (c) | III | 0.7234 | 72.34% |
| Estrogen receptor binding | + | 0.8648 | 86.48% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | + | 0.7510 | 75.10% |
| Glucocorticoid receptor binding | + | 0.8311 | 83.11% |
| Aromatase binding | - | 0.4938 | 49.38% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8790 | 87.90% |
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 | 94.68% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.94% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.99% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.37% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 85.87% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.61% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.52% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.16% | 92.97% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.16% | 91.71% |
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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| PubChem | 21587177 |
| NPASS | NPC270549 |
| LOTUS | LTS0053801 |
| wikiData | Q63409467 |