(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
| Internal ID | 7a9b0a6a-41b8-4480-bb65-c19b420083ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC3(CCC(OO3)C(C)C(=O)O)C |
| SMILES (Isomeric) | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC[C@@]3(CC[C@@H](OO3)[C@@H](C)C(=O)O)C |
| InChI | InChI=1S/C24H40O4/c1-16-8-9-20-22(3,4)12-7-13-24(20,6)18(16)10-14-23(5)15-11-19(27-28-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26)/t17-,19-,20+,23-,24-/m1/s1 |
| InChI Key | JEKNAOQKJDUVOS-OSIFVFKHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6a97fb70-80f5-11ee-adb4-d9241abaca6f.jpg "2D Structure of (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.5311 | 53.11% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5361 | 53.61% |
| OATP2B1 inhibitior | - | 0.5846 | 58.46% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.8785 | 87.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7878 | 78.78% |
| P-glycoprotein inhibitior | - | 0.5420 | 54.20% |
| P-glycoprotein substrate | - | 0.7853 | 78.53% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7471 | 74.71% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.8584 | 85.84% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.6856 | 68.56% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6695 | 66.95% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8326 | 83.26% |
| Skin irritation | - | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5978 | 59.78% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.6387 | 63.87% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7077 | 70.77% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7413 | 74.13% |
| Acute Oral Toxicity (c) | III | 0.5506 | 55.06% |
| Estrogen receptor binding | + | 0.7654 | 76.54% |
| Androgen receptor binding | + | 0.5981 | 59.81% |
| Thyroid receptor binding | + | 0.6979 | 69.79% |
| Glucocorticoid receptor binding | + | 0.6919 | 69.19% |
| Aromatase binding | + | 0.6760 | 67.60% |
| PPAR gamma | + | 0.7050 | 70.50% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.32% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.45% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.25% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 81.18% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.31% | 100.00% |
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 | 163014952 |
| LOTUS | LTS0027636 |
| wikiData | Q105126166 |