1'-Hydroxytorulene
| Internal ID | bd8eb5d2-57a6-4fda-8130-0fb352757bed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (4E,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-4,6,8,10,12,14,16,18,20,22,24-undecaen-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)C=CCC(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)/C=C/CC(C)(C)O)/C)/C |
| InChI | InChI=1S/C40H56O/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/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ |
| InChI Key | JLURGIFQNZBRAB-CJXMTMHDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 13.10 |
| Atomic LogP (AlogP) | 11.74 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| Myxocoxanthin |
| 1'-OH-torulene |
| SCHEMBL2842095 |
| CHEBI:80134 |
| 1',2'-dihydro-1'-hydroxytorulene |
| Q27149262 |
| 3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-ol |
| (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-ol |
| (4E,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-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol |
| 59122-37-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.7714 | 77.14% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5457 | 54.57% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | - | 0.6411 | 64.11% |
| OATP1B3 inhibitior | + | 0.8490 | 84.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8260 | 82.60% |
| P-glycoprotein substrate | - | 0.8166 | 81.66% |
| CYP3A4 substrate | + | 0.6444 | 64.44% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7996 | 79.96% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.9006 | 90.06% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | - | 0.6326 | 63.26% |
| CYP inhibitory promiscuity | - | 0.7666 | 76.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6828 | 68.28% |
| Carcinogenicity (trinary) | Non-required | 0.6659 | 66.59% |
| Eye corrosion | - | 0.9563 | 95.63% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | + | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | - | 0.5711 | 57.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9002 | 90.02% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5964 | 59.64% |
| skin sensitisation | + | 0.9386 | 93.86% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | III | 0.9128 | 91.28% |
| Estrogen receptor binding | + | 0.8039 | 80.39% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.7740 | 77.40% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | - | 0.6796 | 67.96% |
| PPAR gamma | + | 0.7413 | 74.13% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9015 | 90.15% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.91% | 89.63% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 96.15% | 91.67% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 96.02% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 95.87% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.10% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.93% | 91.71% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.64% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.13% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.34% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.94% | 90.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.65% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.59% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23724599 |
| LOTUS | LTS0198283 |
| wikiData | Q27149262 |