(2R)-3-[2-[(1S,2R,4aR,5S,8aR)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
| Internal ID | 3ab091ba-36a1-4148-8265-e76103cc1157 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2R)-3-[2-[(1S,2R,4aR,5S,8aR)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-12-7-9-20(4)13(2)15(21)5-6-16(20)19(12,3)10-8-14-11-17(22)24-18(14)23/h11-13,16,18,23H,5-10H2,1-4H3/t12-,13-,16-,18-,19+,20+/m1/s1 |
| InChI Key | QUBSKTZAKHEGEY-LNSVXIBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R)-3-[2-[(1S,2R,4aR,5S,8aR)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/c2f50100-8077-11ee-a6e5-c59d5fae8132.jpg "2D Structure of (2R)-3-[2-[(1S,2R,4aR,5S,8aR)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.7155 | 71.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7650 | 76.50% |
| OATP2B1 inhibitior | - | 0.8688 | 86.88% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.8187 | 81.87% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6303 | 63.03% |
| BSEP inhibitior | - | 0.6146 | 61.46% |
| P-glycoprotein inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein substrate | - | 0.7333 | 73.33% |
| CYP3A4 substrate | + | 0.6704 | 67.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8920 | 89.20% |
| CYP3A4 inhibition | - | 0.6218 | 62.18% |
| CYP2C9 inhibition | - | 0.8886 | 88.86% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9687 | 96.87% |
| CYP1A2 inhibition | - | 0.6702 | 67.02% |
| CYP2C8 inhibition | - | 0.8147 | 81.47% |
| CYP inhibitory promiscuity | - | 0.8910 | 89.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | + | 0.6624 | 66.24% |
| Skin corrosion | - | 0.8975 | 89.75% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8102 | 81.02% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6384 | 63.84% |
| Acute Oral Toxicity (c) | III | 0.3764 | 37.64% |
| Estrogen receptor binding | + | 0.8325 | 83.25% |
| Androgen receptor binding | + | 0.5522 | 55.22% |
| Thyroid receptor binding | + | 0.7059 | 70.59% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | + | 0.6353 | 63.53% |
| PPAR gamma | - | 0.5525 | 55.25% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.45% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.31% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.78% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.61% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.40% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.19% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162989235 |
| LOTUS | LTS0126547 |
| wikiData | Q105228064 |