1'-Hydroxy-gamma-carotene
| Internal ID | 0640fd9f-87de-415a-bd7e-92361f0f4d57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)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=C(\C)/CCCC(C)(C)O)/C)/C |
| InChI | InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ |
| InChI Key | DROCAXVXABCPBS-BXJPXMKJSA-N |
| Popularity | 6 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 |
| 1'-Hydroxy-gamma-carotene/ 1'-OH-gamma-Carotene/ (Carotenoid B) |
| 1'-OH-gamma-carotene |
| SCHEMBL2838240 |
| CHEBI:80133 |
| LMPR01070118 |
| 1',2'-Dihydro-beta,psi-caroten-1'-ol |
| 2518-26-5 |
| 1'-hydroxy-1',2'-dihydro-gamma-carotene |
| Q27149261 |
| (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.7663 | 76.63% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4693 | 46.93% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | - | 0.5887 | 58.87% |
| OATP1B3 inhibitior | + | 0.9017 | 90.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8330 | 83.30% |
| P-glycoprotein substrate | - | 0.7248 | 72.48% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7996 | 79.96% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.8387 | 83.87% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | - | 0.5854 | 58.54% |
| CYP inhibitory promiscuity | - | 0.6538 | 65.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.6429 | 64.29% |
| Eye corrosion | - | 0.9567 | 95.67% |
| Eye irritation | - | 0.9012 | 90.12% |
| Skin irritation | + | 0.6655 | 66.55% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6011 | 60.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9348 | 93.48% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5521 | 55.21% |
| skin sensitisation | + | 0.9054 | 90.54% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5862 | 58.62% |
| Acute Oral Toxicity (c) | III | 0.8166 | 81.66% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.7559 | 75.59% |
| Glucocorticoid receptor binding | + | 0.6911 | 69.11% |
| Aromatase binding | - | 0.7188 | 71.88% |
| PPAR gamma | + | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9357 | 93.57% |
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 | 97.88% | 91.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 95.72% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 94.77% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 93.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.66% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.60% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.05% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.65% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.05% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.06% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.91% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.40% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.95% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.76% | 95.92% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.76% | 98.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.30% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.04% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14730337 |
| LOTUS | LTS0051396 |
| wikiData | Q27149261 |