(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
| Internal ID | 4a94633d-8bb3-46ca-a1f7-53f47d38abb8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one |
| SMILES (Canonical) | CC1=CCC=C2C(COC2=O)C(CC1)C(C)CCC=C(C)C |
| SMILES (Isomeric) | C/C/1=C\C/C=C/2\[C@H](COC2=O)[C@H](CC1)[C@@H](C)CCC=C(C)C |
| InChI | InChI=1S/C20H30O2/c1-14(2)7-5-9-16(4)17-12-11-15(3)8-6-10-18-19(17)13-22-20(18)21/h7-8,10,16-17,19H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+/m0/s1 |
| InChI Key | NXLGBKUVXJCGJY-DWVFOJLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/10e21cf0-854e-11ee-b591-5798fa8bfa6b.jpg "2D Structure of (3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9473 | 94.73% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4507 | 45.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9275 | 92.75% |
| P-glycoprotein inhibitior | - | 0.5365 | 53.65% |
| P-glycoprotein substrate | - | 0.7585 | 75.85% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.7301 | 73.01% |
| CYP2C19 inhibition | - | 0.6351 | 63.51% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | + | 0.5662 | 56.62% |
| CYP2C8 inhibition | - | 0.8873 | 88.73% |
| CYP inhibitory promiscuity | - | 0.8264 | 82.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.8549 | 85.49% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.5793 | 57.93% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7639 | 76.39% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5363 | 53.63% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7145 | 71.45% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5391 | 53.91% |
| Acute Oral Toxicity (c) | III | 0.7195 | 71.95% |
| Estrogen receptor binding | - | 0.7355 | 73.55% |
| Androgen receptor binding | + | 0.6840 | 68.40% |
| Thyroid receptor binding | - | 0.5581 | 55.81% |
| Glucocorticoid receptor binding | - | 0.4927 | 49.27% |
| Aromatase binding | - | 0.8197 | 81.97% |
| PPAR gamma | + | 0.5527 | 55.27% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.98% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.89% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.73% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.93% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.35% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.89% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
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 | 10402679 |
| LOTUS | LTS0199500 |
| wikiData | Q104395201 |