2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaenyl]-6-methoxy-3-methyl-1H-pyridin-4-one
| Internal ID | d7ee0c1d-4013-403b-9550-7f1f8cdd2b0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaenyl]-6-methoxy-3-methyl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO3/c1-9-18(2)15-21(5)27(30)22(6)16-20(4)12-10-11-19(3)13-14-24-23(7)25(29)17-26(28-24)31-8/h9-10,12-13,15-17,22,27,30H,11,14H2,1-8H3,(H,28,29)/b12-10+,18-9+,19-13+,20-16+,21-15+ |
| InChI Key | AIDLWDQRTGLLNU-RLAGNCKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39NO3 |
| Molecular Weight | 425.60 g/mol |
| Exact Mass | 425.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaenyl]-6-methoxy-3-methyl-1H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/a8f3e2c0-856f-11ee-bdf1-9bbdc78a562f.jpg "2D Structure of 2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaenyl]-6-methoxy-3-methyl-1H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.5472 | 54.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6860 | 68.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | + | 0.9032 | 90.32% |
| P-glycoprotein substrate | - | 0.5657 | 56.57% |
| CYP3A4 substrate | + | 0.6315 | 63.15% |
| CYP2C9 substrate | - | 0.6047 | 60.47% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.7666 | 76.66% |
| CYP2C9 inhibition | - | 0.7871 | 78.71% |
| CYP2C19 inhibition | - | 0.6066 | 60.66% |
| CYP2D6 inhibition | - | 0.8166 | 81.66% |
| CYP1A2 inhibition | + | 0.5586 | 55.86% |
| CYP2C8 inhibition | - | 0.5596 | 55.96% |
| CYP inhibitory promiscuity | - | 0.7327 | 73.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8782 | 87.82% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5127 | 51.27% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8881 | 88.81% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | + | 0.7478 | 74.78% |
| Androgen receptor binding | + | 0.5394 | 53.94% |
| Thyroid receptor binding | + | 0.6940 | 69.40% |
| Glucocorticoid receptor binding | + | 0.6783 | 67.83% |
| Aromatase binding | + | 0.5217 | 52.17% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.8272 | 82.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7610 | 76.10% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.57% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.37% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.15% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.26% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.21% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.87% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.92% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.35% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.44% | 83.82% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.82% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.72% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.45% | 93.18% |
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 | 17755099 |
| LOTUS | LTS0204429 |
| wikiData | Q104912672 |