Nuttingin A
| Internal ID | f7a8ea77-fd14-4a3e-9e94-2fe4a571f18e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,3-dimethyl-7-[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienyl]purine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40N4O3/c1-19(2)16-23(32)17-22(5)13-9-11-20(3)10-8-12-21(4)14-15-31-18-28-25-24(31)26(33)30(7)27(34)29(25)6/h10,13-14,18-19H,8-9,11-12,15-17H2,1-7H3/b20-10+,21-14+,22-13+ |
| InChI Key | SNMBJCGYFMKJRR-YIZVWSOXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40N4O3 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.31004115 g/mol |
| Topological Polar Surface Area (TPSA) | 75.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| CHEMBL229433 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6638 | 66.38% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7771 | 77.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.8006 | 80.06% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 0.8297 | 82.97% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.7911 | 79.11% |
| CYP2C9 inhibition | - | 0.7180 | 71.80% |
| CYP2C19 inhibition | - | 0.7730 | 77.30% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | + | 0.8444 | 84.44% |
| CYP2C8 inhibition | - | 0.8163 | 81.63% |
| CYP inhibitory promiscuity | - | 0.6832 | 68.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6588 | 65.88% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8296 | 82.96% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6032 | 60.32% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | + | 0.6395 | 63.95% |
| Androgen receptor binding | - | 0.6177 | 61.77% |
| Thyroid receptor binding | + | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | + | 0.6816 | 68.16% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5002 | 50.02% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.93% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.49% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.82% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.51% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.31% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.05% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.56% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.66% | 90.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.35% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16756313 |
| LOTUS | LTS0060676 |
| wikiData | Q105256555 |