[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-5,7b-dimethyl-5-[(2S)-oxiran-2-yl]-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate
| Internal ID | c7ab5d9c-6e60-478d-a304-b37936415140 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-5,7b-dimethyl-5-[(2S)-oxiran-2-yl]-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-13(25)29-12-24-9-17(24)19(30-14(2)26)10-23(4)16-5-6-22(3,21-11-28-21)8-15(16)18(27)7-20(23)24/h5,15,17-21,27H,6-12H2,1-4H3/t15-,17+,18-,19-,20+,21-,22+,23+,24-/m1/s1 |
| InChI Key | RXBNCTJJHSFAJZ-RRCFQRBWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-5,7b-dimethyl-5-[(2S)-oxiran-2-yl]-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c45ff730-812e-11ee-9b51-e9f677b56f00.jpg "2D Structure of [(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-3-hydroxy-5,7b-dimethyl-5-[(2S)-oxiran-2-yl]-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-1a-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.5140 | 51.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7896 | 78.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9310 | 93.10% |
| P-glycoprotein inhibitior | + | 0.6116 | 61.16% |
| P-glycoprotein substrate | - | 0.5498 | 54.98% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7866 | 78.66% |
| CYP2C9 inhibition | - | 0.7351 | 73.51% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.8442 | 84.42% |
| CYP2C8 inhibition | + | 0.5204 | 52.04% |
| CYP inhibitory promiscuity | - | 0.9202 | 92.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8913 | 89.13% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4277 | 42.77% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5664 | 56.64% |
| skin sensitisation | - | 0.7703 | 77.03% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6254 | 62.54% |
| Acute Oral Toxicity (c) | III | 0.5624 | 56.24% |
| Estrogen receptor binding | + | 0.7652 | 76.52% |
| Androgen receptor binding | + | 0.6022 | 60.22% |
| Thyroid receptor binding | - | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.7964 | 79.64% |
| Aromatase binding | - | 0.5224 | 52.24% |
| PPAR gamma | + | 0.5777 | 57.77% |
| Honey bee toxicity | - | 0.6969 | 69.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 98.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.41% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.96% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.43% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.02% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.17% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.64% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.48% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.67% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.33% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.17% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.99% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.52% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.13% | 95.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.10% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.05% | 95.89% |
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 | 101589228 |
| LOTUS | LTS0010949 |
| wikiData | Q105246906 |