7-[(2E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methylpurin-9-ium-6-amine
| Internal ID | 3dcc3f08-5929-4130-b1c1-e0d944744aa3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 7-[(2E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methylpurin-9-ium-6-amine |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC(=CCCC(=CCN2C=[N+](C3=NC=NC(=C32)N)C)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC=C([C@]1(C)CCC(=CCC/C(=C/CN2C=[N+](C3=NC=NC(=C32)N)C)/C)C)C |
| InChI | InChI=1S/C26H40N5/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,11,14,17-18,22H,7-8,10,12-13,15-16H2,1-6H3,(H2,27,28,29)/q+1/b19-9?,20-14+/t22-,26-/m0/s1 |
| InChI Key | BMJABLUWVJRIBX-UVGOZGHQSA-N |
| Popularity | 0 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 | 6.50 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-[(2E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methylpurin-9-ium-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/498d1af0-84c3-11ee-b9e8-2f9b24c10bab.jpg "2D Structure of 7-[(2E)-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methylpurin-9-ium-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8419 | 84.19% |
| Caco-2 | - | 0.6393 | 63.93% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9223 | 92.23% |
| P-glycoprotein inhibitior | + | 0.7254 | 72.54% |
| P-glycoprotein substrate | + | 0.6064 | 60.64% |
| CYP3A4 substrate | + | 0.6379 | 63.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.8144 | 81.44% |
| CYP2C9 inhibition | - | 0.7201 | 72.01% |
| CYP2C19 inhibition | - | 0.7204 | 72.04% |
| CYP2D6 inhibition | - | 0.5689 | 56.89% |
| CYP1A2 inhibition | - | 0.6362 | 63.62% |
| CYP2C8 inhibition | + | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | + | 0.6535 | 65.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | - | 0.7416 | 74.16% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8307 | 83.07% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7218 | 72.18% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8253 | 82.53% |
| Acute Oral Toxicity (c) | III | 0.6024 | 60.24% |
| Estrogen receptor binding | + | 0.7341 | 73.41% |
| Androgen receptor binding | + | 0.6401 | 64.01% |
| Thyroid receptor binding | + | 0.8108 | 81.08% |
| Glucocorticoid receptor binding | + | 0.7093 | 70.93% |
| Aromatase binding | + | 0.7609 | 76.09% |
| PPAR gamma | + | 0.7946 | 79.46% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 96.20% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.78% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.93% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.82% | 93.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.23% | 91.03% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.93% | 86.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.75% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.65% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.62% | 92.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.26% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.09% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.10% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.28% | 82.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.10% | 99.17% |
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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| There are no matching plants. |
| PubChem | 163194981 |
| LOTUS | LTS0262179 |
| wikiData | Q104938419 |