beta-Carotene-3,4,3'4'-tetrol
| Internal ID | 78a3a201-5fc8-45c1-a575-e26a7f8d2b27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol |
| SMILES (Canonical) | CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(C(CC2(C)C)O)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H]([C@@H]1O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C([C@H]([C@H](CC2(C)C)O)O)C)\C)\C)/C)/C |
| InChI | InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m0/s1 |
| InChI Key | BHCRLQHBUDRLQM-MMWWBHQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O4 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| Q63392091 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | - | 0.8261 | 82.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7132 | 71.32% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9951 | 99.51% |
| P-glycoprotein inhibitior | + | 0.7668 | 76.68% |
| P-glycoprotein substrate | - | 0.7817 | 78.17% |
| CYP3A4 substrate | + | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.8740 | 87.40% |
| CYP2C19 inhibition | - | 0.8334 | 83.34% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | - | 0.8217 | 82.17% |
| CYP inhibitory promiscuity | - | 0.8407 | 84.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.7319 | 73.19% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.6733 | 67.33% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8264 | 82.64% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6718 | 67.18% |
| skin sensitisation | + | 0.6692 | 66.92% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.6828 | 68.28% |
| Estrogen receptor binding | + | 0.8212 | 82.12% |
| Androgen receptor binding | + | 0.6754 | 67.54% |
| Thyroid receptor binding | + | 0.7162 | 71.62% |
| Glucocorticoid receptor binding | + | 0.8430 | 84.30% |
| Aromatase binding | - | 0.5422 | 54.22% |
| PPAR gamma | + | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.8152 | 81.52% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 | 90.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.52% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.24% | 95.50% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 87.46% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 87.39% | 91.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.20% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.23% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14631341 |
| LOTUS | LTS0218212 |
| wikiData | Q63392091 |