[(2S)-3-[(1S,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
| Internal ID | 558acb37-3c77-46fc-9882-dd540c026eb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2S)-3-[(1S,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate |
| SMILES (Canonical) | CC1CCCC1(CCC(=CCCC(=CCC(C2=CC(=O)OC2OC(=O)C)O)C=O)C)C(=C)C |
| SMILES (Isomeric) | C[C@@H]1CCC[C@]1(CC/C(=C/CC/C(=C\C[C@@H](C2=CC(=O)O[C@@H]2OC(=O)C)O)/C=O)/C)C(=C)C |
| InChI | InChI=1S/C27H38O6/c1-18(2)27(14-7-9-20(27)4)15-13-19(3)8-6-10-22(17-28)11-12-24(30)23-16-25(31)33-26(23)32-21(5)29/h8,11,16-17,20,24,26,30H,1,6-7,9-10,12-15H2,2-5H3/b19-8+,22-11+/t20-,24+,26+,27+/m1/s1 |
| InChI Key | RKPLHWCOJKGGMT-HQDPDHMZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O6 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-[(1S,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6f2ab2c0-843e-11ee-bf95-5fd276327982.jpg "2D Structure of [(2S)-3-[(1S,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-[(1R,2R)-2-methyl-1-prop-1-en-2-ylcyclopentyl]deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | - | 0.7356 | 73.56% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6896 | 68.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.8409 | 84.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | + | 0.8102 | 81.02% |
| P-glycoprotein inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.6297 | 62.97% |
| CYP2C9 inhibition | - | 0.8342 | 83.42% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | + | 0.5198 | 51.98% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | + | 0.6460 | 64.60% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4302 | 43.02% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5299 | 52.99% |
| skin sensitisation | - | 0.7784 | 77.84% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7309 | 73.09% |
| Acute Oral Toxicity (c) | III | 0.4667 | 46.67% |
| Estrogen receptor binding | + | 0.5524 | 55.24% |
| Androgen receptor binding | + | 0.6257 | 62.57% |
| Thyroid receptor binding | - | 0.5291 | 52.91% |
| Glucocorticoid receptor binding | + | 0.6947 | 69.47% |
| Aromatase binding | - | 0.5395 | 53.95% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.7815 | 78.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 99.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.01% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.59% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.78% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.12% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.13% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.82% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.19% | 100.00% |
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 | 163044868 |
| LOTUS | LTS0265325 |
| wikiData | Q105238672 |