3-Hydroxy-beta-zeacarotene/3-OH-beta-Zeacarotene
| Internal ID | d94bcc8c-7a04-4853-b4d6-6c6b31899dcd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethylcyclohex-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)CCC=C(C)CCC=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)/CC/C=C(\C)/CCC=C(C)C)/C)/C |
| InChI | InChI=1S/C40H58O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14,16-19,21-24,26-28,38,41H,13,15,20,25,29-30H2,1-10H3/b12-11+,21-14+,22-16+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1 |
| InChI Key | NDQJOTBVTPZBKX-KVAFJYRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O |
| Molecular Weight | 554.90 g/mol |
| Exact Mass | 554.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 13.20 |
| Atomic LogP (AlogP) | 11.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| LMPR01070117 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.7700 | 77.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4466 | 44.66% |
| OATP2B1 inhibitior | + | 0.5711 | 57.11% |
| OATP1B1 inhibitior | + | 0.7954 | 79.54% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8198 | 81.98% |
| P-glycoprotein substrate | - | 0.6271 | 62.71% |
| CYP3A4 substrate | + | 0.6522 | 65.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7617 | 76.17% |
| CYP3A4 inhibition | - | 0.8312 | 83.12% |
| CYP2C9 inhibition | - | 0.9141 | 91.41% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.6108 | 61.08% |
| CYP inhibitory promiscuity | - | 0.8524 | 85.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6698 | 66.98% |
| Eye corrosion | - | 0.9346 | 93.46% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | + | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.6745 | 67.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9118 | 91.18% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7683 | 76.83% |
| skin sensitisation | + | 0.9096 | 90.96% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7345 | 73.45% |
| Acute Oral Toxicity (c) | III | 0.8305 | 83.05% |
| Estrogen receptor binding | + | 0.8443 | 84.43% |
| Androgen receptor binding | + | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.7337 | 73.37% |
| Glucocorticoid receptor binding | + | 0.6547 | 65.47% |
| Aromatase binding | - | 0.6222 | 62.22% |
| PPAR gamma | + | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 | 95.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.25% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.29% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.57% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.59% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.27% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.37% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.21% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16061250 |
| LOTUS | LTS0106029 |
| wikiData | Q105177679 |