6-Amino-7-[9-(2,2-dimethyl-6-methylene-cyclohexyl)-3,7-dimethyl-nona-2,6-dienyl]-9-methyl-9H-purin-7-ium
| Internal ID | 1de0ec63-9452-4833-9743-f3d53aead54a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 7-[(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methylpurin-9-ium-6-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,17-18,22H,3,7-8,10-13,15-16H2,1-2,4-6H3,(H2,27,28,29)/q+1/b19-9+,20-14+/t22-/m0/s1 |
| InChI Key | PPCBHTAMQFLZHZ-VTUSAZOXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40N5+ |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.32837130 g/mol |
| Topological Polar Surface Area (TPSA) | 60.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| (-)-Agelasine E |
| BDBM50092805 |
| 6-Amino-7-[9-(2,2-dimethyl-6-methylene-cyclohexyl)-3,7-dimethyl-nona-2,6-dienyl]-9-methyl-9H-purin-7-ium |
| 7-[(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylene-cyclohexyl]-3,7-dimethyl-nona-2,6-dienyl]-9-methyl-purin-7-ium-6-amine |
![2D Structure of 6-Amino-7-[9-(2,2-dimethyl-6-methylene-cyclohexyl)-3,7-dimethyl-nona-2,6-dienyl]-9-methyl-9H-purin-7-ium](https://plantaedb.com/storage/docs/compounds/2023/11/5bfcdf40-8484-11ee-8881-8966f9a07b69.jpg "2D Structure of 6-Amino-7-[9-(2,2-dimethyl-6-methylene-cyclohexyl)-3,7-dimethyl-nona-2,6-dienyl]-9-methyl-9H-purin-7-ium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8099 | 80.99% |
| Caco-2 | - | 0.7128 | 71.28% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.6777 | 67.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8539 | 85.39% |
| P-glycoprotein inhibitior | + | 0.6024 | 60.24% |
| P-glycoprotein substrate | + | 0.5174 | 51.74% |
| CYP3A4 substrate | + | 0.6317 | 63.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.7564 | 75.64% |
| CYP2C9 inhibition | - | 0.6669 | 66.69% |
| CYP2C19 inhibition | - | 0.7014 | 70.14% |
| CYP2D6 inhibition | - | 0.6025 | 60.25% |
| CYP1A2 inhibition | - | 0.6481 | 64.81% |
| CYP2C8 inhibition | + | 0.6594 | 65.94% |
| CYP inhibitory promiscuity | + | 0.6425 | 64.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5459 | 54.59% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7765 | 77.65% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8290 | 82.90% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8225 | 82.25% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | + | 0.7023 | 70.23% |
| Androgen receptor binding | + | 0.6502 | 65.02% |
| Thyroid receptor binding | + | 0.7257 | 72.57% |
| Glucocorticoid receptor binding | + | 0.7183 | 71.83% |
| Aromatase binding | + | 0.6819 | 68.19% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 96.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.73% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.23% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.21% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.70% | 85.30% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.29% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 80.46% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.37% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6478429 |
| LOTUS | LTS0066195 |
| wikiData | Q105212807 |