[3-[2-Formyl-3-hydroxy-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate
| Internal ID | 134d38e3-a0fb-4b23-a0a9-4a607842e653 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | [3-[2-formyl-3-hydroxy-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12(2)7-6-8-13(3)16-9-18(25)17(11-23)22(16)21-14(4)20(10-19(21)26)27-15(5)24/h7-8,11,14,16-18,20-22,25H,6,9-10H2,1-5H3 |
| InChI Key | HJHGIJNGBVVBMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3-[2-Formyl-3-hydroxy-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d637c60-8585-11ee-ae75-59375d6b0505.jpg "2D Structure of [3-[2-Formyl-3-hydroxy-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]-2-methyl-4-oxocyclopentyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.6148 | 61.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8317 | 83.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.8923 | 89.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7697 | 76.97% |
| P-glycoprotein inhibitior | - | 0.4451 | 44.51% |
| P-glycoprotein substrate | - | 0.6397 | 63.97% |
| CYP3A4 substrate | + | 0.6198 | 61.98% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9435 | 94.35% |
| CYP2C9 inhibition | - | 0.8188 | 81.88% |
| CYP2C19 inhibition | - | 0.7729 | 77.29% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.9098 | 90.98% |
| CYP2C8 inhibition | - | 0.8004 | 80.04% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7553 | 75.53% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | - | 0.9673 | 96.73% |
| Eye irritation | - | 0.9593 | 95.93% |
| Skin irritation | - | 0.6361 | 63.61% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4860 | 48.60% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6605 | 66.05% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | + | 0.5954 | 59.54% |
| Androgen receptor binding | - | 0.5401 | 54.01% |
| Thyroid receptor binding | - | 0.6193 | 61.93% |
| Glucocorticoid receptor binding | + | 0.7486 | 74.86% |
| Aromatase binding | - | 0.7154 | 71.54% |
| PPAR gamma | - | 0.6163 | 61.63% |
| Honey bee toxicity | - | 0.8631 | 86.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.69% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.59% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.06% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.32% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.67% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.99% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.09% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.02% | 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 | 74052117 |
| LOTUS | LTS0118205 |
| wikiData | Q105029257 |