Nuttingin D
| Internal ID | 728c34cc-ae04-4c57-876d-d1471605d3b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,3-dimethyl-7-[(2E,6E,11E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]-2H-purin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42N4O2/c1-20(2)16-24(32)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-28-26-25(31)27(33)30(7)19-29(26)6/h10,14,17-18,20H,8-9,11-13,15-16,19H2,1-7H3/b21-10+,22-14+,23-17+ |
| InChI Key | VVFKJCSQWFALCI-GWKLWHMYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42N4O2 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.33077660 g/mol |
| Topological Polar Surface Area (TPSA) | 58.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| CHEMBL229207 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.5563 | 55.63% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6224 | 62.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8606 | 86.06% |
| P-glycoprotein inhibitior | + | 0.7442 | 74.42% |
| P-glycoprotein substrate | + | 0.5218 | 52.18% |
| CYP3A4 substrate | + | 0.6136 | 61.36% |
| CYP2C9 substrate | - | 0.5628 | 56.28% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.7674 | 76.74% |
| CYP2C19 inhibition | - | 0.7060 | 70.60% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | + | 0.5976 | 59.76% |
| CYP2C8 inhibition | - | 0.7625 | 76.25% |
| CYP inhibitory promiscuity | - | 0.7342 | 73.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9524 | 95.24% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6609 | 66.09% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.7141 | 71.41% |
| Estrogen receptor binding | + | 0.6430 | 64.30% |
| Androgen receptor binding | + | 0.5901 | 59.01% |
| Thyroid receptor binding | + | 0.6517 | 65.17% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6242 | 62.42% |
| PPAR gamma | + | 0.6825 | 68.25% |
| Honey bee toxicity | - | 0.8917 | 89.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6814 | 68.14% |
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 | 97.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.20% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.46% | 90.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.94% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.83% | 94.45% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.12% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.72% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.30% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.05% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16756427 |
| LOTUS | LTS0140906 |
| wikiData | Q105297633 |