[(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
| Internal ID | ac3432a0-5904-491b-8a97-828626026177 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,22-27,40H,1,15-16H2,2-8H3/t22-,23+,24-,25+,26+,27-,31+,32-,33-/m0/s1 |
| InChI Key | HOFNFIRZXJMXPW-ILZPBESMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H40O11 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b076d760-85b9-11ee-8afe-b59af1ef0787.jpg "2D Structure of [(2S,3S,4R,4aS,4bR,7S,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.7851 | 78.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7216 | 72.16% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.8279 | 82.79% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9629 | 96.29% |
| P-glycoprotein inhibitior | + | 0.8546 | 85.46% |
| P-glycoprotein substrate | - | 0.6518 | 65.18% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | + | 0.6594 | 65.94% |
| CYP2C9 inhibition | - | 0.7904 | 79.04% |
| CYP2C19 inhibition | - | 0.7975 | 79.75% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.6569 | 65.69% |
| CYP2C8 inhibition | + | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | - | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6444 | 64.44% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6318 | 63.18% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6055 | 60.55% |
| Acute Oral Toxicity (c) | III | 0.6264 | 62.64% |
| Estrogen receptor binding | + | 0.7785 | 77.85% |
| Androgen receptor binding | + | 0.6868 | 68.68% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.7786 | 77.86% |
| Aromatase binding | + | 0.6503 | 65.03% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.6267 | 62.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.30% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.25% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.92% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.29% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.35% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.34% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.35% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.94% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.36% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.61% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.28% | 83.00% |
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 | 102007314 |
| LOTUS | LTS0238429 |
| wikiData | Q104399594 |