(2S)-2-[[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]methyl]-4-methyl-2H-furan-5-one
| Internal ID | 5f97af0f-6242-4932-80ba-ad96a2593054 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-2-[[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]methyl]-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-11-5-6-15-17(16-14(11)7-8-20(16,4)22)19(15,3)10-13-9-12(2)18(21)23-13/h9,13-17,22H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,19+,20+/m1/s1 |
| InChI Key | ZVJZJSRGRVMUND-UUKONUISSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]methyl]-4-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/07/95ea30b0-2600-11ee-84ee-5327f595ad3c.jpg "2D Structure of (2S)-2-[[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]methyl]-4-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.6782 | 67.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7366 | 73.66% |
| P-glycoprotein inhibitior | - | 0.7131 | 71.31% |
| P-glycoprotein substrate | - | 0.8131 | 81.31% |
| CYP3A4 substrate | + | 0.6560 | 65.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | + | 0.5238 | 52.38% |
| CYP2C9 inhibition | - | 0.7061 | 70.61% |
| CYP2C19 inhibition | - | 0.6906 | 69.06% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | + | 0.5655 | 56.55% |
| CYP2C8 inhibition | + | 0.4777 | 47.77% |
| CYP inhibitory promiscuity | - | 0.8811 | 88.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | + | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7051 | 70.51% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5935 | 59.35% |
| skin sensitisation | - | 0.6693 | 66.93% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5470 | 54.70% |
| Acute Oral Toxicity (c) | III | 0.4772 | 47.72% |
| Estrogen receptor binding | + | 0.6819 | 68.19% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | + | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | + | 0.8222 | 82.22% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | - | 0.7183 | 71.83% |
| Honey bee toxicity | - | 0.8175 | 81.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 96.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.64% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.19% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
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compound!
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