(R)-2-(2-Oxo-4abeta,5beta-dimethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-3-yl)propanoic acid
| Internal ID | e35503b5-45be-4d86-9163-136b3a20ea57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid |
| SMILES (Canonical) | CC1CCCC2C1(C=C(C(=O)C2)C(C)C(=O)O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)[C@@H](C)C(=O)O)C |
| InChI | InChI=1S/C15H22O3/c1-9-5-4-6-11-7-13(16)12(8-15(9,11)3)10(2)14(17)18/h8-11H,4-7H2,1-3H3,(H,17,18)/t9-,10+,11+,15+/m0/s1 |
| InChI Key | HGWXWGKXIKVBKD-MYQWFSQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8329 | 83.29% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7939 | 79.39% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8938 | 89.38% |
| P-glycoprotein inhibitior | - | 0.8689 | 86.89% |
| P-glycoprotein substrate | - | 0.8956 | 89.56% |
| CYP3A4 substrate | - | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.7235 | 72.35% |
| CYP2C9 inhibition | - | 0.9406 | 94.06% |
| CYP2C19 inhibition | - | 0.9214 | 92.14% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.8714 | 87.14% |
| CYP2C8 inhibition | - | 0.9553 | 95.53% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9957 | 99.57% |
| Eye irritation | - | 0.8542 | 85.42% |
| Skin irritation | + | 0.6736 | 67.36% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5604 | 56.04% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7450 | 74.50% |
| skin sensitisation | + | 0.5538 | 55.38% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8007 | 80.07% |
| Acute Oral Toxicity (c) | III | 0.8242 | 82.42% |
| Estrogen receptor binding | + | 0.7502 | 75.02% |
| Androgen receptor binding | - | 0.7141 | 71.41% |
| Thyroid receptor binding | + | 0.6204 | 62.04% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | + | 0.5237 | 52.37% |
| PPAR gamma | + | 0.5700 | 57.00% |
| Honey bee toxicity | - | 0.9582 | 95.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 94.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.05% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.47% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.24% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.20% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.05% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.86% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122402090 |
| NPASS | NPC76306 |
| LOTUS | LTS0043572 |
| wikiData | Q105028025 |