Nuttingin B
| Internal ID | 6c65df14-4ee8-47c1-a4dc-328df2527f81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,3-dimethyl-7-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-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/h10,14,17-19H,8-9,11-13,15-16H2,1-7H3/b20-10+,21-14+,22-17- |
| InChI Key | AGFODGWANODHCG-AIDMYYORSA-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 | 5.80 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| CHEMBL229434 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7771 | 77.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | + | 0.8142 | 81.42% |
| P-glycoprotein substrate | + | 0.5389 | 53.89% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 0.6235 | 62.35% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| 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 | - | 0.7063 | 70.63% |
| 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 | - | 0.9567 | 95.67% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8167 | 81.67% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | + | 0.6451 | 64.51% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7202 | 72.02% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.6717 | 67.17% |
| Honey bee toxicity | - | 0.9062 | 90.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5029 | 50.29% |
| 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 | 98.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.70% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.00% | 99.17% |
| CHEMBL3468 | P55210 | Caspase-7 | 89.95% | 95.68% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.25% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.41% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.54% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.46% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.51% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16756432 |
| LOTUS | LTS0152599 |
| wikiData | Q104911736 |