nuttingin C
| Internal ID | 9ccacd01-85ff-40d3-b95a-b40c38a9206d |
| 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]-2H-purin-6-one |
| SMILES (Canonical) | CC(C)CC(=O)CC(=CCCC(=CCCC(=CCN1C=NC2=C1C(=O)N(CN2C)C)C)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=C1C(=O)N(CN2C)C)/C)/C)/C |
| 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/h10,13-14,18,20H,8-9,11-12,15-17,19H2,1-7H3/b21-10+,22-14+,23-13+ |
| InChI Key | XCMUYDLTBHFISR-ZXABJLRBSA-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 | 6.00 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| CHEMBL229156 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6224 | 62.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein inhibitior | + | 0.7254 | 72.54% |
| P-glycoprotein substrate | - | 0.5485 | 54.85% |
| CYP3A4 substrate | + | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 0.5832 | 58.32% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| 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 | - | 0.8594 | 85.94% |
| 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 | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.7141 | 71.41% |
| Estrogen receptor binding | + | 0.5679 | 56.79% |
| Androgen receptor binding | - | 0.5243 | 52.43% |
| Thyroid receptor binding | + | 0.6417 | 64.17% |
| Glucocorticoid receptor binding | - | 0.4674 | 46.74% |
| Aromatase binding | + | 0.6193 | 61.93% |
| PPAR gamma | + | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.8756 | 87.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 96.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.52% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.40% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.19% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.19% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.29% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.18% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.84% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.08% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.64% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 16756314 |
| LOTUS | LTS0164134 |
| wikiData | Q105325271 |