[5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-(5-hydroxy-4-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
| Internal ID | eb3bff0c-ddb4-4368-b465-d4966ff62415 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-(5-hydroxy-4-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O6/c1-17(16-30)9-8-13-29(7)24-11-10-18(2)23(28(24,6)14-12-25(29)35-21(5)31)15-22-26(32)19(3)20(4)34-27(22)33/h9,23-25,30,32H,2,8,10-16H2,1,3-7H3 |
| InChI Key | RGLORAMZMUVQIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-(5-hydroxy-4-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/af8ef290-86e2-11ee-be2d-ef4c32605498.jpg "2D Structure of [5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-(5-hydroxy-4-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | - | 0.6028 | 60.28% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8579 | 85.79% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.7904 | 79.04% |
| OATP1B3 inhibitior | - | 0.2557 | 25.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6641 | 66.41% |
| BSEP inhibitior | + | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein substrate | - | 0.6292 | 62.92% |
| CYP3A4 substrate | + | 0.7431 | 74.31% |
| CYP2C9 substrate | + | 0.8367 | 83.67% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | + | 0.5609 | 56.09% |
| CYP2C9 inhibition | - | 0.6875 | 68.75% |
| CYP2C19 inhibition | - | 0.5500 | 55.00% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | + | 0.8390 | 83.90% |
| CYP2C8 inhibition | + | 0.7007 | 70.07% |
| CYP inhibitory promiscuity | - | 0.7223 | 72.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7307 | 73.07% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | - | 0.6999 | 69.99% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6816 | 68.16% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.8828 | 88.28% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4661 | 46.61% |
| Acute Oral Toxicity (c) | III | 0.4389 | 43.89% |
| Estrogen receptor binding | + | 0.7631 | 76.31% |
| Androgen receptor binding | + | 0.6758 | 67.58% |
| Thyroid receptor binding | + | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | + | 0.8442 | 84.42% |
| Aromatase binding | + | 0.7825 | 78.25% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.7814 | 78.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5051 | 50.51% |
| 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 | 98.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.96% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.99% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.89% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.56% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.41% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.03% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.70% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.27% | 91.07% |
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 | 76172689 |
| LOTUS | LTS0125211 |
| wikiData | Q104196572 |