[(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | 545c822f-d291-4763-8103-a5fda84de585 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,3-diacylglycerols |
| IUPAC Name | [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O5/c1-13-7-10-18(3)8-5-6-9-19(18,4)16(13)17(22)24-12-15(21)11-23-14(2)20/h5,8,13,15-16,21H,6-7,9-12H2,1-4H3/t13-,15+,16-,18+,19-/m1/s1 |
| InChI Key | KEZJLRCEBZXVHY-NWQKTKJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8f6e0c30-8577-11ee-a840-6f165ee0964a.jpg "2D Structure of [(2S)-3-acetyloxy-2-hydroxypropyl] (1S,2R,4aR,8aR)-2,4a,8a-trimethyl-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | + | 0.5566 | 55.66% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7260 | 72.60% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7722 | 77.22% |
| P-glycoprotein inhibitior | - | 0.7584 | 75.84% |
| P-glycoprotein substrate | - | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.6177 | 61.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.7630 | 76.30% |
| CYP2C9 inhibition | - | 0.8970 | 89.70% |
| CYP2C19 inhibition | - | 0.8590 | 85.90% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | - | 0.7214 | 72.14% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6216 | 62.16% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | - | 0.6483 | 64.83% |
| Skin corrosion | - | 0.9748 | 97.48% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5345 | 53.45% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5654 | 56.54% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5894 | 58.94% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7242 | 72.42% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | + | 0.7564 | 75.64% |
| Androgen receptor binding | + | 0.6007 | 60.07% |
| Thyroid receptor binding | - | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.5400 | 54.00% |
| Aromatase binding | - | 0.5264 | 52.64% |
| PPAR gamma | - | 0.6840 | 68.40% |
| Honey bee toxicity | - | 0.7024 | 70.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 99.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.95% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.25% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.43% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.41% | 90.17% |
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 | 101336123 |
| LOTUS | LTS0037324 |
| wikiData | Q105140266 |