(3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 7794c9db-ed9c-4bc3-939a-0c54d310aff0 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CC=C2C(C1(C)CCC(C)CC(=O)O)CCC(C2(C)CO)O |
| SMILES (Isomeric) | C[C@@H]1CC=C2[C@@H]([C@@]1(C)CC[C@@H](C)CC(=O)O)CC[C@@H]([C@@]2(C)CO)O |
| InChI | InChI=1S/C20H34O4/c1-13(11-18(23)24)9-10-19(3)14(2)5-6-16-15(19)7-8-17(22)20(16,4)12-21/h6,13-15,17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,14-,15+,17+,19+,20+/m1/s1 |
| InChI Key | CPESDJXXAPDHHT-OIFWOIAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bbe8b0e0-8566-11ee-9dd5-71bf6817d932.jpg "2D Structure of (3R)-5-[(1S,2R,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.6150 | 61.50% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | - | 0.4380 | 43.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5394 | 53.94% |
| BSEP inhibitior | - | 0.6263 | 62.63% |
| P-glycoprotein inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein substrate | - | 0.5827 | 58.27% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 0.6653 | 66.53% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.8266 | 82.66% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.9216 | 92.16% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | - | 0.8875 | 88.75% |
| CYP inhibitory promiscuity | - | 0.9104 | 91.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7005 | 70.05% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | + | 0.5507 | 55.07% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.7681 | 76.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6636 | 66.36% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6456 | 64.56% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6785 | 67.85% |
| Acute Oral Toxicity (c) | III | 0.8007 | 80.07% |
| Estrogen receptor binding | + | 0.7983 | 79.83% |
| Androgen receptor binding | + | 0.5770 | 57.70% |
| Thyroid receptor binding | + | 0.7430 | 74.30% |
| Glucocorticoid receptor binding | + | 0.6868 | 68.68% |
| Aromatase binding | + | 0.7047 | 70.47% |
| PPAR gamma | - | 0.5474 | 54.74% |
| Honey bee toxicity | - | 0.9334 | 93.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 97.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.13% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.72% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.64% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.68% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.03% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.95% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162860265 |
| LOTUS | LTS0040963 |
| wikiData | Q104967469 |