(2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 2-formamido-4-[2-(methylamino)phenyl]-4-oxobutanoate
| Internal ID | 09cf1112-66e0-45d4-978f-6c96e188d4a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 2-formamido-4-[2-(methylamino)phenyl]-4-oxobutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O7/c1-16(2)20-12-11-18(4)29(36)22(20)13-17(3)26(37-19(5)33)27(29)38-28(35)24(31-15-32)14-25(34)21-9-7-8-10-23(21)30-6/h7-10,13,15,18,20,22,24,26-27,30,36H,1,11-12,14H2,2-6H3,(H,31,32) |
| InChI Key | JDQPBZLDEIBZJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38N2O7 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.26790156 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 2-formamido-4-[2-(methylamino)phenyl]-4-oxobutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/85eeac80-85c3-11ee-8806-af941cd2fe06.jpg "2D Structure of (2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 2-formamido-4-[2-(methylamino)phenyl]-4-oxobutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9203 | 92.03% |
| Caco-2 | - | 0.8328 | 83.28% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4417 | 44.17% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.7900 | 79.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein substrate | + | 0.7189 | 71.89% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.7812 | 78.12% |
| CYP2C9 inhibition | - | 0.7139 | 71.39% |
| CYP2C19 inhibition | - | 0.6904 | 69.04% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | - | 0.7357 | 73.57% |
| CYP2C8 inhibition | + | 0.7039 | 70.39% |
| CYP inhibitory promiscuity | - | 0.5823 | 58.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6664 | 66.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4576 | 45.76% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.6409 | 64.09% |
| Thyroid receptor binding | + | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | + | 0.8202 | 82.02% |
| Aromatase binding | + | 0.5182 | 51.82% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.6005 | 60.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 98.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.65% | 94.80% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.56% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.55% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.32% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 87.16% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.56% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.59% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.05% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
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 | 76038599 |
| LOTUS | LTS0209995 |
| wikiData | Q105375362 |