3-Hydroxy-2-[hydroxy(phenyl)methyl]-4-(4,6,8,10-tetramethyldodec-6-enoyl)-1,2-dihydropyrrol-5-one
| Internal ID | 7adfda85-76e6-4378-a24e-2284f827dd52 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-hydroxy-2-[hydroxy(phenyl)methyl]-4-(4,6,8,10-tetramethyldodec-6-enoyl)-1,2-dihydropyrrol-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO4/c1-6-17(2)14-19(4)16-20(5)15-18(3)12-13-22(29)23-26(31)24(28-27(23)32)25(30)21-10-8-7-9-11-21/h7-11,16-19,24-25,30-31H,6,12-15H2,1-5H3,(H,28,32) |
| InChI Key | MRETWXDTCCOEHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H39NO4 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-[hydroxy(phenyl)methyl]-4-(4,6,8,10-tetramethyldodec-6-enoyl)-1,2-dihydropyrrol-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-2-hydroxyphenylmethyl-4-46810-tetramethyldodec-6-enoyl-12-dihydropyrrol-5-one.jpg "2D Structure of 3-Hydroxy-2-[hydroxy(phenyl)methyl]-4-(4,6,8,10-tetramethyldodec-6-enoyl)-1,2-dihydropyrrol-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9243 | 92.43% |
| Caco-2 | - | 0.6959 | 69.59% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6406 | 64.06% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.9289 | 92.89% |
| P-glycoprotein inhibitior | + | 0.6185 | 61.85% |
| P-glycoprotein substrate | + | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.5857 | 58.57% |
| CYP2C9 substrate | + | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | + | 0.6214 | 62.14% |
| CYP2C9 inhibition | - | 0.7221 | 72.21% |
| CYP2C19 inhibition | - | 0.6340 | 63.40% |
| CYP2D6 inhibition | - | 0.8593 | 85.93% |
| CYP1A2 inhibition | - | 0.6416 | 64.16% |
| CYP2C8 inhibition | - | 0.6824 | 68.24% |
| CYP inhibitory promiscuity | - | 0.6937 | 69.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8434 | 84.34% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6157 | 61.57% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.5319 | 53.19% |
| Estrogen receptor binding | + | 0.7674 | 76.74% |
| Androgen receptor binding | + | 0.5971 | 59.71% |
| Thyroid receptor binding | + | 0.5251 | 52.51% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | - | 0.5623 | 56.23% |
| PPAR gamma | + | 0.6813 | 68.13% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 | 99.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.71% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.73% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.39% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.34% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.13% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.98% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.95% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814419 |
| LOTUS | LTS0119146 |
| wikiData | Q104171997 |