[(2R,4aS,4bS,8S,8aR,10aS)-8-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
| Internal ID | 9261df47-4d5f-4971-8d94-377a47bc1bf5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(2R,4aS,4bS,8S,8aR,10aS)-8-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate |
| SMILES (Canonical) | CC1=CC(=C(C(=O)O1)CC2C(=C)CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=O)O1)C[C@H]2C(=C)CC[C@H]3[C@@]2(CC[C@H]4[C@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)O |
| InChI | InChI=1S/C28H40O5/c1-16-8-9-23-27(6,20(16)15-19-21(30)14-17(2)32-25(19)31)12-10-22-26(4,5)24(33-18(3)29)11-13-28(22,23)7/h14,20,22-24,30H,1,8-13,15H2,2-7H3/t20-,22+,23-,24+,27+,28+/m0/s1 |
| InChI Key | QZWJQNIIRYNONX-UODINPDXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R,4aS,4bS,8S,8aR,10aS)-8-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/73b1e480-85e0-11ee-8c8e-6d380ea628cf.jpg "2D Structure of [(2R,4aS,4bS,8S,8aR,10aS)-8-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.6015 | 60.15% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8136 | 81.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8072 | 80.72% |
| OATP1B3 inhibitior | - | 0.5870 | 58.70% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9276 | 92.76% |
| P-glycoprotein inhibitior | + | 0.6801 | 68.01% |
| P-glycoprotein substrate | - | 0.7879 | 78.79% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | + | 0.8462 | 84.62% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.5149 | 51.49% |
| CYP2C9 inhibition | - | 0.5156 | 51.56% |
| CYP2C19 inhibition | + | 0.5825 | 58.25% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | + | 0.6828 | 68.28% |
| CYP2C8 inhibition | + | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.8174 | 81.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7524 | 75.24% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.6961 | 69.61% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6489 | 64.89% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6443 | 64.43% |
| skin sensitisation | - | 0.7570 | 75.70% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7744 | 77.44% |
| Acute Oral Toxicity (c) | III | 0.4715 | 47.15% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.6528 | 65.28% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.8648 | 86.48% |
| Aromatase binding | + | 0.8164 | 81.64% |
| PPAR gamma | + | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.7786 | 77.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.82% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.85% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.23% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.65% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.18% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.89% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.40% | 99.23% |
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 | 163088794 |
| LOTUS | LTS0273925 |
| wikiData | Q105232420 |