Renierapurpurin
| Internal ID | b4bf7760-c773-4aa7-b51a-3ac6883606ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene |
| SMILES (Canonical) | CC1=C(C(=C(C=C1)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=C(C=C2)C)C)C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=C(C=C2)C)C)C)\C)\C)/C)/C)C)C |
| InChI | InChI=1S/C40H48/c1-29(17-13-19-31(3)21-25-39-27-23-33(5)35(7)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-26-40-28-24-34(6)36(8)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+ |
| InChI Key | UKQDELXQDGFRFW-RIRRTMASSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H48 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.375601531 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 14.00 |
| Atomic LogP (AlogP) | 11.72 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| chi,chi-carotene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6671 | 66.71% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5706 | 57.06% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8356 | 83.56% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9964 | 99.64% |
| P-glycoprotein inhibitior | + | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.8732 | 87.32% |
| CYP3A4 substrate | - | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7486 | 74.86% |
| CYP3A4 inhibition | - | 0.6957 | 69.57% |
| CYP2C9 inhibition | - | 0.6376 | 63.76% |
| CYP2C19 inhibition | + | 0.7105 | 71.05% |
| CYP2D6 inhibition | - | 0.7520 | 75.20% |
| CYP1A2 inhibition | + | 0.6008 | 60.08% |
| CYP2C8 inhibition | - | 0.7209 | 72.09% |
| CYP inhibitory promiscuity | + | 0.9351 | 93.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.4378 | 43.78% |
| Eye corrosion | - | 0.8744 | 87.44% |
| Eye irritation | - | 0.8218 | 82.18% |
| Skin irritation | + | 0.5775 | 57.75% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9542 | 95.42% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5645 | 56.45% |
| skin sensitisation | + | 0.9481 | 94.81% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.8288 | 82.88% |
| Estrogen receptor binding | + | 0.8914 | 89.14% |
| Androgen receptor binding | + | 0.7032 | 70.32% |
| Thyroid receptor binding | + | 0.7562 | 75.62% |
| Glucocorticoid receptor binding | + | 0.7914 | 79.14% |
| Aromatase binding | + | 0.5205 | 52.05% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.9485 | 94.85% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.08% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.76% | 90.24% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.31% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12560031 |
| LOTUS | LTS0126403 |
| wikiData | Q76422848 |