(2S)-2-[(3S,6R)-6-[2-[(2R,4aS,8aR)-1,1-dimethyl-3,6-dimethylidene-4,4a,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
| Internal ID | 4ff7803c-6afb-4b13-9710-c86b3d64302a |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (2S)-2-[(3S,6R)-6-[2-[(2R,4aS,8aR)-1,1-dimethyl-3,6-dimethylidene-4,4a,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O4/c1-15-7-8-20-18(13-15)14-16(2)19(23(20,4)5)9-11-24(6)12-10-21(27-28-24)17(3)22(25)26/h17-21H,1-2,7-14H2,3-6H3,(H,25,26)/t17-,18-,19+,20+,21-,24+/m0/s1 |
| InChI Key | PIQWYJBYGQBLRX-QTAIISPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(3S,6R)-6-[2-[(2R,4aS,8aR)-1,1-dimethyl-3,6-dimethylidene-4,4a,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cbbceb20-828e-11ee-bcfe-2d6cb47af54e.jpg "2D Structure of (2S)-2-[(3S,6R)-6-[2-[(2R,4aS,8aR)-1,1-dimethyl-3,6-dimethylidene-4,4a,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5040 | 50.40% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8269 | 82.69% |
| OATP1B3 inhibitior | + | 0.8206 | 82.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6461 | 64.61% |
| P-glycoprotein substrate | - | 0.6354 | 63.54% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.6152 | 61.52% |
| CYP2C9 inhibition | - | 0.7966 | 79.66% |
| CYP2C19 inhibition | - | 0.8073 | 80.73% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.6348 | 63.48% |
| CYP2C8 inhibition | + | 0.4745 | 47.45% |
| CYP inhibitory promiscuity | - | 0.8798 | 87.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6836 | 68.36% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8811 | 88.11% |
| Skin irritation | - | 0.5601 | 56.01% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6922 | 69.22% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6357 | 63.57% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7932 | 79.32% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.6857 | 68.57% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.6309 | 63.09% |
| PPAR gamma | + | 0.6902 | 69.02% |
| Honey bee toxicity | - | 0.8280 | 82.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.07% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.71% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.94% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.32% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 84.16% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.20% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.39% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.38% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.17% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101596346 |
| LOTUS | LTS0014724 |
| wikiData | Q105209652 |