beta,epsilon-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)-
| Internal ID | 93d87a50-28b2-4616-adc8-197a172903d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| SMILES (Canonical) | CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O |
| SMILES (Isomeric) | CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C)(C)C)O |
| InChI | InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ |
| InChI Key | JRHJXXLCNATYLS-OMSIYMKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O3 |
| Molecular Weight | 584.90 g/mol |
| Exact Mass | 584.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 9.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| Chrysanthemaxanthin, all-trans- |
| .beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, (3S,3'R,5R,6'R,8S)- |
| JRHJXXLCNATYLS-OMSIYMKDSA-N |
| .alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro- |
| .beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro- |
| 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.8208 | 82.08% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5047 | 50.47% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9756 | 97.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9927 | 99.27% |
| P-glycoprotein inhibitior | + | 0.7651 | 76.51% |
| P-glycoprotein substrate | - | 0.5054 | 50.54% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7579 | 75.79% |
| CYP3A4 inhibition | - | 0.8820 | 88.20% |
| CYP2C9 inhibition | - | 0.8123 | 81.23% |
| CYP2C19 inhibition | - | 0.7637 | 76.37% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.7548 | 75.48% |
| CYP2C8 inhibition | + | 0.5597 | 55.97% |
| CYP inhibitory promiscuity | + | 0.5240 | 52.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9108 | 91.08% |
| Carcinogenicity (trinary) | Warning | 0.3568 | 35.68% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.6199 | 61.99% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8191 | 81.91% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.5500 | 55.00% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | I | 0.4224 | 42.24% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | + | 0.8291 | 82.91% |
| Aromatase binding | - | 0.5113 | 51.13% |
| PPAR gamma | + | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.7331 | 73.31% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9279 | 92.79% |
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 | 95.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.39% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.38% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.87% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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