(3aR,6R,7S,7aR)-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
| Internal ID | fdc157f7-82dc-4fa5-a6cf-0139a5b23c1b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aR,6R,7S,7aR)-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-12-5-7-20(4)13(2)15(11-21)9-16(20)19(12,3)8-6-14-10-17(22)24-18(14)23/h10-12,16,18,23H,5-9H2,1-4H3/t12-,16-,18+,19+,20+/m1/s1 |
| InChI Key | NZIQEPLIKSMSRT-AZZUOYNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3aR,6R,7S,7aR)-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b3dc8150-86ad-11ee-9f7f-f9e21672dd0d.jpg "2D Structure of (3aR,6R,7S,7aR)-7-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.6176 | 61.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6879 | 68.79% |
| OATP2B1 inhibitior | - | 0.8664 | 86.64% |
| OATP1B1 inhibitior | + | 0.7918 | 79.18% |
| OATP1B3 inhibitior | + | 0.8489 | 84.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | - | 0.7418 | 74.18% |
| P-glycoprotein inhibitior | - | 0.5976 | 59.76% |
| P-glycoprotein substrate | - | 0.7018 | 70.18% |
| CYP3A4 substrate | + | 0.6348 | 63.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.6910 | 69.10% |
| CYP2C9 inhibition | - | 0.7891 | 78.91% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | + | 0.5515 | 55.15% |
| CYP2C8 inhibition | - | 0.7500 | 75.00% |
| CYP inhibitory promiscuity | - | 0.9086 | 90.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | + | 0.5667 | 56.67% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8097 | 80.97% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5730 | 57.30% |
| skin sensitisation | - | 0.7067 | 70.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6773 | 67.73% |
| Acute Oral Toxicity (c) | III | 0.4576 | 45.76% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.5871 | 58.71% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | + | 0.6570 | 65.70% |
| Aromatase binding | + | 0.6321 | 63.21% |
| PPAR gamma | - | 0.5133 | 51.33% |
| Honey bee toxicity | - | 0.8068 | 80.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.65% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.73% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.87% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.27% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.20% | 95.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.25% | 94.80% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.00% | 97.79% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.98% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.08% | 89.00% |
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 | 14487081 |
| LOTUS | LTS0095391 |
| wikiData | Q105188064 |