Siphonaxanthin
| Internal ID | f9a6f91a-5a18-46cd-8b92-1d3d95ffde4c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1 |
| InChI Key | SUCKEYMKNGZJHK-ZARIWKGHSA-N |
| Popularity | 33 references in papers |
| Molecular Formula | C40H56O4 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 8.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one |
| SCHEMBL544364 |
| CHEMBL5287816 |
| LMPR01070158 |
| HY-165537 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.8160 | 81.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8120 | 81.20% |
| OATP2B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.7985 | 79.85% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7593 | 75.93% |
| BSEP inhibitior | + | 0.9936 | 99.36% |
| P-glycoprotein inhibitior | + | 0.7991 | 79.91% |
| P-glycoprotein substrate | + | 0.5944 | 59.44% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.7537 | 75.37% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.8681 | 86.81% |
| CYP2C8 inhibition | + | 0.5514 | 55.14% |
| CYP inhibitory promiscuity | - | 0.8228 | 82.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8141 | 81.41% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.6935 | 69.35% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7667 | 76.67% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | + | 0.8529 | 85.29% |
| Androgen receptor binding | + | 0.6244 | 62.44% |
| Thyroid receptor binding | + | 0.6817 | 68.17% |
| Glucocorticoid receptor binding | + | 0.8403 | 84.03% |
| Aromatase binding | - | 0.5262 | 52.62% |
| PPAR gamma | + | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 96.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.43% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.35% | 91.24% |
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 | 11204185 |
| NPASS | NPC38841 |
| LOTUS | LTS0125939 |
| wikiData | Q76416793 |