Di-O-demethylspirilloxanthin
| Internal ID | cc8ebd76-db25-457a-9d9a-ebe2fe1e4f7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-30,41-42H,31-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,30-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ |
| InChI Key | IQIARCSIQXDGQJ-BYFNTCMGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 12.80 |
| Atomic LogP (AlogP) | 10.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| 1,1'-(OH)2-3,4,3',4'-Tetradehydrolycopene |
| CHEBI:199209 |
| LMPR01070179 |
| (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.8066 | 80.66% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4001 | 40.01% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9974 | 99.74% |
| P-glycoprotein inhibitior | + | 0.7583 | 75.83% |
| P-glycoprotein substrate | - | 0.9120 | 91.20% |
| CYP3A4 substrate | - | 0.5682 | 56.82% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.7983 | 79.83% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.7048 | 70.48% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.8754 | 87.54% |
| CYP2C8 inhibition | - | 0.9373 | 93.73% |
| CYP inhibitory promiscuity | - | 0.7169 | 71.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5583 | 55.83% |
| Carcinogenicity (trinary) | Non-required | 0.5709 | 57.09% |
| Eye corrosion | - | 0.7422 | 74.22% |
| Eye irritation | - | 0.8624 | 86.24% |
| Skin irritation | + | 0.7048 | 70.48% |
| Skin corrosion | - | 0.8412 | 84.12% |
| Ames mutagenesis | - | 0.6891 | 68.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9214 | 92.14% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | + | 0.9309 | 93.09% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.8889 | 88.89% |
| Estrogen receptor binding | + | 0.7722 | 77.22% |
| Androgen receptor binding | - | 0.7572 | 75.72% |
| Thyroid receptor binding | + | 0.7569 | 75.69% |
| Glucocorticoid receptor binding | + | 0.7298 | 72.98% |
| Aromatase binding | - | 0.5669 | 56.69% |
| PPAR gamma | + | 0.7638 | 76.38% |
| Honey bee toxicity | - | 0.9161 | 91.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6250 | 62.50% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.53% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.31% | 91.67% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.29% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.48% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.33% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.14% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 12299936 |
| LOTUS | LTS0272428 |
| wikiData | Q75064838 |