(2S)-2-[(3R,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
| Internal ID | 7039680a-15e6-46f0-832c-529fc364bd1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S)-2-[(3R,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3(CCC(OO3)C(C)C(=O)O)C |
| SMILES (Isomeric) | CC1=C([C@@]2(CCCC([C@H]2CC1=O)(C)C)C)CC[C@@]3(CC[C@@H](OO3)[C@H](C)C(=O)O)C |
| InChI | InChI=1S/C24H38O5/c1-15-17(24(6)11-7-10-22(3,4)20(24)14-18(15)25)8-12-23(5)13-9-19(28-29-23)16(2)21(26)27/h16,19-20H,7-14H2,1-6H3,(H,26,27)/t16-,19+,20+,23+,24-/m0/s1 |
| InChI Key | LMYASVRPTJJACG-OOAHCGESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(3R,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/93f07a00-812a-11ee-835c-cf5f4c3510d5.jpg "2D Structure of (2S)-2-[(3R,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.5234 | 52.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7286 | 72.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8040 | 80.40% |
| OATP1B3 inhibitior | + | 0.8709 | 87.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7376 | 73.76% |
| P-glycoprotein inhibitior | - | 0.4462 | 44.62% |
| P-glycoprotein substrate | - | 0.7346 | 73.46% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.5961 | 59.61% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.7513 | 75.13% |
| CYP2C8 inhibition | + | 0.4486 | 44.86% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6380 | 63.80% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8747 | 87.47% |
| Skin irritation | + | 0.4932 | 49.32% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6012 | 60.12% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7371 | 73.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6502 | 65.02% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | + | 0.8054 | 80.54% |
| Androgen receptor binding | + | 0.6224 | 62.24% |
| Thyroid receptor binding | + | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | + | 0.7194 | 71.94% |
| Aromatase binding | + | 0.7367 | 73.67% |
| PPAR gamma | + | 0.7670 | 76.70% |
| Honey bee toxicity | - | 0.8706 | 87.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 93.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.79% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.33% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.86% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.77% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.78% | 93.00% |
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 | 162918567 |
| LOTUS | LTS0159932 |
| wikiData | Q105154183 |