1H-Indole, 3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-
| Internal ID | fbe9b574-9389-43e3-9063-1bbcbdb7fa66 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39N/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29-28-18-7-6-17-27(26)28/h6-7,11,13,15,17-19,21,29H,8-10,12,14,16,20H2,1-5H3/b23-13+,24-15+,25-19+ |
| InChI Key | NABXYEMKOPGTET-XKFYHEJLSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C28H39N |
| Molecular Weight | 389.60 g/mol |
| Exact Mass | 389.308250248 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 8.86 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 3-(Geranylgeranyl)indole |
| 1H-Indole, 3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)- |
| 3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1H-indole |
| CHEBI:144391 |
| NABXYEMKOPGTET-XKFYHEJLSA-N |
| C20525 |
| 3-[(2E,6E,10E)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl]-1H-indole # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5631 | 56.31% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.3412 | 34.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | + | 0.9104 | 91.04% |
| P-glycoprotein substrate | - | 0.8776 | 87.76% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3835 | 38.35% |
| CYP3A4 inhibition | - | 0.7008 | 70.08% |
| CYP2C9 inhibition | + | 0.5330 | 53.30% |
| CYP2C19 inhibition | + | 0.6078 | 60.78% |
| CYP2D6 inhibition | - | 0.7452 | 74.52% |
| CYP1A2 inhibition | + | 0.8135 | 81.35% |
| CYP2C8 inhibition | - | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | + | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5932 | 59.32% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.6764 | 67.64% |
| Skin corrosion | - | 0.8789 | 87.89% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9763 | 97.63% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6552 | 65.52% |
| skin sensitisation | - | 0.5927 | 59.27% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7702 | 77.02% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | + | 0.7475 | 74.75% |
| Androgen receptor binding | - | 0.7573 | 75.73% |
| Thyroid receptor binding | + | 0.7293 | 72.93% |
| Glucocorticoid receptor binding | + | 0.5685 | 56.85% |
| Aromatase binding | - | 0.5099 | 50.99% |
| PPAR gamma | + | 0.7850 | 78.50% |
| Honey bee toxicity | - | 0.9079 | 90.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.01% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.55% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.41% | 91.49% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.19% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.19% | 90.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.84% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.64% | 88.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.56% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.04% | 98.75% |
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 | 5374226 |
| LOTUS | LTS0264246 |
| wikiData | Q105176155 |