[(1S,3R,4aS,8S,8aR)-3,8-dihydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
| Internal ID | d96804e1-d1fb-4505-93b9-609d1511b5c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3R,4aS,8S,8aR)-3,8-dihydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-13-7-18(25)20-21(3,12-28-14(2)23)9-16(24)10-22(20,4)17(13)6-5-15-8-19(26)27-11-15/h8,16,18,20,24-25H,5-7,9-12H2,1-4H3/t16-,18-,20-,21+,22+/m0/s1 |
| InChI Key | HPUOCKVDJFCKTR-WROXGLCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4aS,8S,8aR)-3,8-dihydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0e8d34f0-82dd-11ee-9fd7-e7754e85dc45.jpg "2D Structure of [(1S,3R,4aS,8S,8aR)-3,8-dihydroxy-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | - | 0.5332 | 53.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8254 | 82.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | + | 0.9024 | 90.24% |
| P-glycoprotein inhibitior | - | 0.5479 | 54.79% |
| P-glycoprotein substrate | - | 0.5059 | 50.59% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.5524 | 55.24% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.8217 | 82.17% |
| CYP2C8 inhibition | + | 0.4776 | 47.76% |
| CYP inhibitory promiscuity | - | 0.8108 | 81.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5495 | 54.95% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8639 | 86.39% |
| Skin irritation | + | 0.5778 | 57.78% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5407 | 54.07% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5040 | 50.40% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5573 | 55.73% |
| Acute Oral Toxicity (c) | III | 0.6403 | 64.03% |
| Estrogen receptor binding | + | 0.7230 | 72.30% |
| Androgen receptor binding | + | 0.6500 | 65.00% |
| Thyroid receptor binding | - | 0.5073 | 50.73% |
| Glucocorticoid receptor binding | + | 0.7504 | 75.04% |
| Aromatase binding | + | 0.6930 | 69.30% |
| PPAR gamma | + | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.7560 | 75.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 97.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.17% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.05% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.03% | 94.62% |
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 | 101925912 |
| LOTUS | LTS0024303 |
| wikiData | Q105031889 |