[(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
| Internal ID | 8c808971-a5b7-4254-ab65-c9a5e3b230cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | [(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-13(2)7-6-8-14(3)17-11-20(26-16(5)24)18(12-23)22(17)21-15(4)9-10-19(21)25/h7-10,12,15,17-18,20-22H,6,11H2,1-5H3/b14-8-/t15-,17+,18-,20-,21-,22-/m1/s1 |
| InChI Key | WKQRHRZRGKPYRA-KRUKFZIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9e026f40-83b5-11ee-9a69-5352ae3d4857.jpg "2D Structure of [(1R,2S,3R,4R)-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-3-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5990 | 59.90% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8401 | 84.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.8739 | 87.39% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7205 | 72.05% |
| P-glycoprotein inhibitior | - | 0.4668 | 46.68% |
| P-glycoprotein substrate | - | 0.5953 | 59.53% |
| CYP3A4 substrate | + | 0.6223 | 62.23% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.7665 | 76.65% |
| CYP2C19 inhibition | - | 0.6612 | 66.12% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8706 | 87.06% |
| CYP2C8 inhibition | - | 0.8273 | 82.73% |
| CYP inhibitory promiscuity | - | 0.7477 | 74.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7176 | 71.76% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9427 | 94.27% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.7059 | 70.59% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6885 | 68.85% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6470 | 64.70% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6687 | 66.87% |
| Acute Oral Toxicity (c) | III | 0.6315 | 63.15% |
| Estrogen receptor binding | + | 0.6903 | 69.03% |
| Androgen receptor binding | - | 0.5418 | 54.18% |
| Thyroid receptor binding | - | 0.6308 | 63.08% |
| Glucocorticoid receptor binding | + | 0.7639 | 76.39% |
| Aromatase binding | - | 0.6569 | 65.69% |
| PPAR gamma | + | 0.5248 | 52.48% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.66% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.55% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.45% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.81% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.76% | 90.00% |
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 | 11792732 |
| LOTUS | LTS0172331 |
| wikiData | Q105307626 |