[(2S)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
| Internal ID | 13007967-6aae-40cd-9781-920b1ecb5082 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,3-diacylglycerols |
| IUPAC Name | [(2S)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC1CCC2C(=CCCC2(C)C)C1(C)CCC(C)CC(=O)OCC(COC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@]1(C)CC[C@@H](C)CC(=O)OC[C@H](COC(=O)C)O |
| InChI | InChI=1S/C25H42O5/c1-17(14-23(28)30-16-20(27)15-29-19(3)26)11-13-25(6)18(2)9-10-21-22(25)8-7-12-24(21,4)5/h8,17-18,20-21,27H,7,9-16H2,1-6H3/t17-,18-,20+,21-,25-/m1/s1 |
| InChI Key | ZDOKOBAWCCHHEY-NCEZIRKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O5 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5592cbc0-823c-11ee-a6b3-830b45ca8b63.jpg "2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (3R)-5-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.5545 | 55.45% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8346 | 83.46% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.8772 | 87.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7228 | 72.28% |
| P-glycoprotein inhibitior | - | 0.4889 | 48.89% |
| P-glycoprotein substrate | + | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.6493 | 64.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8357 | 83.57% |
| CYP2C9 inhibition | - | 0.7971 | 79.71% |
| CYP2C19 inhibition | - | 0.8589 | 85.89% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.8921 | 89.21% |
| CYP2C8 inhibition | - | 0.7489 | 74.89% |
| CYP inhibitory promiscuity | - | 0.9049 | 90.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9232 | 92.32% |
| Skin irritation | - | 0.6404 | 64.04% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6953 | 69.53% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | - | 0.7483 | 74.83% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6802 | 68.02% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6373 | 63.73% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.6468 | 64.68% |
| Androgen receptor binding | - | 0.5512 | 55.12% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.7278 | 72.78% |
| Aromatase binding | + | 0.5929 | 59.29% |
| PPAR gamma | - | 0.6513 | 65.13% |
| Honey bee toxicity | - | 0.8694 | 86.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 99.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.56% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.10% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.93% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
| 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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| There are no matching plants. |
| PubChem | 163037449 |
| LOTUS | LTS0154912 |
| wikiData | Q105229518 |