4-Keto-4'-hydroxyalloxanthin
| Internal ID | 519aaff4-4323-459a-b55a-2d56220ab37e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (6S)-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| 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(=O)C(CC2(C)C)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)/C#CC2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C40H50O4/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/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1 |
| InChI Key | LXUQYKJMQWQSFH-XZLXBTOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50O4 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEBI:185779 |
| LMPR01070077 |
| (6S)-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.8415 | 84.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7938 | 79.38% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9941 | 99.41% |
| P-glycoprotein inhibitior | + | 0.7734 | 77.34% |
| P-glycoprotein substrate | - | 0.6544 | 65.44% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7131 | 71.31% |
| CYP2C9 inhibition | - | 0.8593 | 85.93% |
| CYP2C19 inhibition | - | 0.7706 | 77.06% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.8948 | 89.48% |
| CYP2C8 inhibition | - | 0.7105 | 71.05% |
| CYP inhibitory promiscuity | - | 0.8337 | 83.37% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7222 | 72.22% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | + | 0.6540 | 65.40% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6516 | 65.16% |
| Acute Oral Toxicity (c) | III | 0.6608 | 66.08% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.6976 | 69.76% |
| Thyroid receptor binding | + | 0.7077 | 70.77% |
| Glucocorticoid receptor binding | + | 0.7959 | 79.59% |
| Aromatase binding | + | 0.6028 | 60.28% |
| PPAR gamma | + | 0.7462 | 74.62% |
| Honey bee toxicity | - | 0.7035 | 70.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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 | 92.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.02% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.76% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.65% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.62% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.82% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.40% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.71% | 95.92% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.34% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.50% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14408315 |
| LOTUS | LTS0031961 |
| wikiData | Q76423787 |