5-(5-methoxycarbonyl-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid
| Internal ID | 3a7b4107-1f25-4767-a788-cfa2d6894d08 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-(5-methoxycarbonyl-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2C(=O)OC)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2C(=O)OC)C |
| InChI | InChI=1S/C21H32O5/c1-13(10-18(23)24)6-8-20(3)14(2)7-9-21(4)16(19(25)26-5)11-15(22)12-17(20)21/h11,13-14,17H,6-10,12H2,1-5H3,(H,23,24) |
| InChI Key | CDUCXJMEMPCZPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6924 | 69.24% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8269 | 82.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.8525 | 85.25% |
| MATE1 inhibitior | - | 0.5000 | 50.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.7386 | 73.86% |
| P-glycoprotein inhibitior | - | 0.5107 | 51.07% |
| P-glycoprotein substrate | - | 0.6031 | 60.31% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9064 | 90.64% |
| CYP3A4 inhibition | - | 0.6546 | 65.46% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.8635 | 86.35% |
| CYP2C8 inhibition | - | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.9140 | 91.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.7212 | 72.12% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | + | 0.6215 | 62.15% |
| Skin corrosion | - | 0.9717 | 97.17% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8062 | 80.62% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5645 | 56.45% |
| skin sensitisation | - | 0.7650 | 76.50% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6057 | 60.57% |
| Acute Oral Toxicity (c) | III | 0.7782 | 77.82% |
| Estrogen receptor binding | + | 0.7447 | 74.47% |
| Androgen receptor binding | + | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.7282 | 72.82% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | + | 0.8135 | 81.35% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8058 | 80.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 97.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.33% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.22% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.65% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.57% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.24% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85121359 |
| LOTUS | LTS0205070 |
| wikiData | Q104955214 |