[(2R)-3-acetyloxy-2-hydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
| Internal ID | 0550bf50-d24c-443a-b496-61f264d0fc47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(2R)-3-acetyloxy-2-hydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-16-8-9-20-24(5)12-7-11-23(3,4)19(24)10-13-25(20,6)21(16)22(28)30-15-18(27)14-29-17(2)26/h8,18-21,27H,7,9-15H2,1-6H3/t18-,19-,20-,21-,24-,25+/m1/s1 |
| InChI Key | DYTUXZFSCGIMIU-KHODRUNXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R)-3-acetyloxy-2-hydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/383ee250-8548-11ee-ac24-99b66522cac9.jpg "2D Structure of [(2R)-3-acetyloxy-2-hydroxypropyl] (1S,4aR,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.5697 | 56.97% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8208 | 82.08% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8197 | 81.97% |
| P-glycoprotein inhibitior | - | 0.5306 | 53.06% |
| P-glycoprotein substrate | - | 0.7771 | 77.71% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8231 | 82.31% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.8302 | 83.02% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | - | 0.6820 | 68.20% |
| CYP inhibitory promiscuity | - | 0.8960 | 89.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6016 | 60.16% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.6479 | 64.79% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3749 | 37.49% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6793 | 67.93% |
| skin sensitisation | - | 0.7083 | 70.83% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6580 | 65.80% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7894 | 78.94% |
| Acute Oral Toxicity (c) | III | 0.5833 | 58.33% |
| Estrogen receptor binding | + | 0.8230 | 82.30% |
| Androgen receptor binding | + | 0.5841 | 58.41% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | + | 0.8005 | 80.05% |
| Aromatase binding | + | 0.7778 | 77.78% |
| PPAR gamma | + | 0.5244 | 52.44% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 99.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.83% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.03% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.36% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.68% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.40% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.25% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.61% | 94.73% |
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 | 162968343 |
| LOTUS | LTS0099291 |
| wikiData | Q104991566 |