4-Hydroxymytiloxanthin
| Internal ID | b6bb7615-c290-487c-a123-b0ac7f07aaac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2Z,4E,6E,8E,10E,12E,14E,16E)-19-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-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(=CC(=O)C2(CC(CC2(C)C)O)C)O)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(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C |
| InChI | InChI=1S/C40H54O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37-,40-/m0/s1 |
| InChI Key | GOBUFJJNJJSVFH-ZDQLUEJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O5 |
| Molecular Weight | 614.90 g/mol |
| Exact Mass | 614.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| LMPR01070067 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.8329 | 83.29% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7720 | 77.20% |
| OATP2B1 inhibitior | + | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9945 | 99.45% |
| P-glycoprotein inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein substrate | - | 0.5207 | 52.07% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.8209 | 82.09% |
| CYP2C19 inhibition | - | 0.7567 | 75.67% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.8535 | 85.35% |
| CYP2C8 inhibition | + | 0.4474 | 44.74% |
| CYP inhibitory promiscuity | - | 0.9238 | 92.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5642 | 56.42% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.5614 | 56.14% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6669 | 66.69% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5603 | 56.03% |
| skin sensitisation | + | 0.5084 | 50.84% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6409 | 64.09% |
| Acute Oral Toxicity (c) | III | 0.3936 | 39.36% |
| Estrogen receptor binding | + | 0.8165 | 81.65% |
| Androgen receptor binding | + | 0.7472 | 74.72% |
| Thyroid receptor binding | + | 0.7046 | 70.46% |
| Glucocorticoid receptor binding | + | 0.7896 | 78.96% |
| Aromatase binding | + | 0.6122 | 61.22% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.7072 | 70.72% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 95.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.69% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.01% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.50% | 95.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.72% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.66% | 91.07% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.36% | 91.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.27% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.06% | 86.33% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.66% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14408307 |
| LOTUS | LTS0113406 |
| wikiData | Q76423780 |