Preussilide E
| Internal ID | 44c80a8a-33f7-44a4-b951-7c03021f5ff3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | methyl (2E,4E,6E)-7-[(1R,6R,8S,8aS)-2-[(2S)-2-hydroxypropyl]-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate |
| SMILES (Canonical) | CC1CC2=CC(=C(C(C2C(C1=O)C)C=C(C)C=C(C)C=CC(=O)OC)CC(C)O)C |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C([C@@H]([C@H]2[C@@H](C1=O)C)/C=C(\C)/C=C(\C)/C=C/C(=O)OC)C[C@H](C)O)C |
| InChI | InChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3/b9-8+,15-10+,16-11+/t18-,19+,20+,23+,25+/m1/s1 |
| InChI Key | CJDQRZHRJWJAGG-OXEMTIHYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O4 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEMBL4129629 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6460 | 64.60% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7172 | 71.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9123 | 91.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9039 | 90.39% |
| P-glycoprotein inhibitior | + | 0.7066 | 70.66% |
| P-glycoprotein substrate | + | 0.5927 | 59.27% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.8124 | 81.24% |
| CYP2C9 inhibition | - | 0.9121 | 91.21% |
| CYP2C19 inhibition | - | 0.9400 | 94.00% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | - | 0.8867 | 88.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8467 | 84.67% |
| Carcinogenicity (trinary) | Non-required | 0.6405 | 64.05% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | - | 0.6375 | 63.75% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6678 | 66.78% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.7091 | 70.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7039 | 70.39% |
| Acute Oral Toxicity (c) | III | 0.7464 | 74.64% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.7480 | 74.80% |
| Aromatase binding | - | 0.5798 | 57.98% |
| PPAR gamma | + | 0.5693 | 56.93% |
| Honey bee toxicity | - | 0.7395 | 73.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.86% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.65% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.05% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.36% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.00% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.97% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.95% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
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 | 132489956 |
| LOTUS | LTS0168322 |
| wikiData | Q104960898 |