(5Z)-5-[(2E,4E,6E)-9-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-7-methylnona-2,4,6,8-tetraenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one
| Internal ID | b7236a13-f135-45aa-a865-17bc7235b4cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5Z)-5-[(2E,4E,6E)-9-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-7-methylnona-2,4,6,8-tetraenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O6/c1-23(14-15-28-30(2,3)19-25(35)21-32(28,6)38)12-10-8-9-11-13-27-18-24(29(37)39-27)16-17-34-31(4,5)20-26(36)22-33(34,7)40-34/h8-14,16-18,25-26,35-36,38H,19-22H2,1-7H3/b10-8+,11-9+,17-16+,23-12+,27-13-/t15?,25-,26-,32+,33+,34-/m0/s1 |
| InChI Key | RSYBDKVKKWQWED-SHDRNSAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H44O6 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(2E,4E,6E)-9-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-7-methylnona-2,4,6,8-tetraenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cid-162872336.jpg "2D Structure of (5Z)-5-[(2E,4E,6E)-9-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-7-methylnona-2,4,6,8-tetraenylidene]-3-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.8190 | 81.90% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5588 | 55.88% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8364 | 83.64% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9903 | 99.03% |
| P-glycoprotein inhibitior | + | 0.7736 | 77.36% |
| P-glycoprotein substrate | + | 0.5347 | 53.47% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.7150 | 71.50% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.7861 | 78.61% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.8509 | 85.09% |
| CYP2C8 inhibition | + | 0.6421 | 64.21% |
| CYP inhibitory promiscuity | - | 0.7781 | 77.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4161 | 41.61% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.6120 | 61.20% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8000 | 80.00% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6365 | 63.65% |
| skin sensitisation | - | 0.6912 | 69.12% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5081 | 50.81% |
| Acute Oral Toxicity (c) | I | 0.4117 | 41.17% |
| Estrogen receptor binding | + | 0.8711 | 87.11% |
| Androgen receptor binding | + | 0.7016 | 70.16% |
| Thyroid receptor binding | + | 0.7332 | 73.32% |
| Glucocorticoid receptor binding | + | 0.7573 | 75.73% |
| Aromatase binding | + | 0.6843 | 68.43% |
| PPAR gamma | + | 0.7402 | 74.02% |
| Honey bee toxicity | - | 0.7595 | 75.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 | 97.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.51% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.35% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.20% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
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 | 162872336 |
| LOTUS | LTS0149871 |
| wikiData | Q105244949 |