Eujavanoic acid B
| Internal ID | a491f66a-a236-4a07-bdb5-e94c403109d0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid |
| SMILES (Canonical) | CC1C=CC2CC(CCC2C1CCC(=O)O)O |
| SMILES (Isomeric) | C[C@H]1C=C[C@H]2C[C@H](CC[C@@H]2[C@H]1CCC(=O)O)O |
| InChI | InChI=1S/C14H22O3/c1-9-2-3-10-8-11(15)4-5-13(10)12(9)6-7-14(16)17/h2-3,9-13,15H,4-8H2,1H3,(H,16,17)/t9-,10-,11-,12-,13-/m0/s1 |
| InChI Key | YUHUSHVXKVKLRF-VLJOUNFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7708 | 77.08% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6621 | 66.21% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.7524 | 75.24% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein substrate | - | 0.7468 | 74.68% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | - | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.9722 | 97.22% |
| CYP2C19 inhibition | - | 0.9284 | 92.84% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | - | 0.8009 | 80.09% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6677 | 66.77% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.5530 | 55.30% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4580 | 45.80% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4752 | 47.52% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7530 | 75.30% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9239 | 92.39% |
| Acute Oral Toxicity (c) | III | 0.7376 | 73.76% |
| Estrogen receptor binding | + | 0.5402 | 54.02% |
| Androgen receptor binding | - | 0.5913 | 59.13% |
| Thyroid receptor binding | - | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | + | 0.7480 | 74.80% |
| Aromatase binding | - | 0.7160 | 71.60% |
| PPAR gamma | - | 0.6663 | 66.63% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 | 97.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.44% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.70% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.29% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11299397 |
| LOTUS | LTS0042923 |
| wikiData | Q77310721 |