3-[2-[(4S,4aS,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | 06f9f034-05c5-4cba-b0b4-bd8e71ef77ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[(4S,4aS,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-19(2)8-14(22)9-20(3)15(5-4-12-6-17(24)25-11-12)13(10-21)7-16(23)18(19)20/h6,14,16,18,21-23H,4-5,7-11H2,1-3H3/t14-,16-,18-,20+/m0/s1 |
| InChI Key | AFDSRXAFGCVZJA-PFSLXQJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(4S,4aS,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/fd612510-8612-11ee-97cb-534699702a90.jpg "2D Structure of 3-[2-[(4S,4aS,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.5708 | 57.08% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8774 | 87.74% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5755 | 57.55% |
| P-glycoprotein inhibitior | - | 0.8262 | 82.62% |
| P-glycoprotein substrate | - | 0.5089 | 50.89% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.9004 | 90.04% |
| CYP3A4 inhibition | - | 0.5882 | 58.82% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | - | 0.9201 | 92.01% |
| CYP2C8 inhibition | - | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | - | 0.8313 | 83.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8193 | 81.93% |
| Skin irritation | - | 0.5322 | 53.22% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6804 | 68.04% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5388 | 53.88% |
| skin sensitisation | - | 0.8400 | 84.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4604 | 46.04% |
| Acute Oral Toxicity (c) | III | 0.7009 | 70.09% |
| Estrogen receptor binding | + | 0.6462 | 64.62% |
| Androgen receptor binding | + | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.4947 | 49.47% |
| Glucocorticoid receptor binding | + | 0.7504 | 75.04% |
| Aromatase binding | + | 0.7717 | 77.17% |
| PPAR gamma | - | 0.5497 | 54.97% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 98.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.46% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.80% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.37% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101676674 |
| LOTUS | LTS0144546 |
| wikiData | Q104911045 |