(1S,6S,7R)-aspergilloid E
| Internal ID | 535d05b9-92bd-4efe-b4f3-c025e3884172 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E)-2-[[(1S,2S,6R)-2-hydroxy-3-methylidene-6-propan-2-ylcyclohexyl]methylidene]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O5/c1-8(2)11-5-4-9(3)14(18)12(11)6-10(15(19)20)7-13(16)17/h6,8,11-12,14,18H,3-5,7H2,1-2H3,(H,16,17)(H,19,20)/b10-6+/t11-,12-,14-/m1/s1 |
| InChI Key | PQIDNVBKAHUVIK-MIJWNKRLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (2E)-2-[[(1S,2S,6R)-2-hydroxy-3-methylidene-6-propan-2-ylcyclohexyl]methylidene]butanedioic acid |
| (2E)-2-(((1S,2S,6R)-2-hydroxy-3-methylidene-6-(propan-2-yl)cyclohexyl)methylidene)butanedioate |
| (2E)-2-(((1S,2S,6R)-2-hydroxy-3-methylidene-6-propan-2-ylcyclohexyl)methylidene)butanedioic acid |
| (2E)-2-{[(1S,2S,6R)-2-hydroxy-3-methylidene-6-(propan-2-yl)cyclohexyl]methylidene}butanedioate |
| RefChem:68453 |
| CHEMBL4563066 |
| CHEBI:223818 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9581 | 95.81% |
| Caco-2 | - | 0.5948 | 59.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8642 | 86.42% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein substrate | - | 0.8067 | 80.67% |
| CYP3A4 substrate | - | 0.5214 | 52.14% |
| CYP2C9 substrate | + | 0.6243 | 62.43% |
| CYP2D6 substrate | - | 0.9052 | 90.52% |
| CYP3A4 inhibition | - | 0.8471 | 84.71% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.8948 | 89.48% |
| CYP2D6 inhibition | - | 0.8114 | 81.14% |
| CYP1A2 inhibition | - | 0.9365 | 93.65% |
| CYP2C8 inhibition | - | 0.9717 | 97.17% |
| CYP inhibitory promiscuity | - | 0.9320 | 93.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8169 | 81.69% |
| Carcinogenicity (trinary) | Non-required | 0.7620 | 76.20% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.6693 | 66.93% |
| Skin irritation | - | 0.5995 | 59.95% |
| Skin corrosion | - | 0.8552 | 85.52% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6629 | 66.29% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | + | 0.5500 | 55.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7986 | 79.86% |
| Acute Oral Toxicity (c) | III | 0.7331 | 73.31% |
| Estrogen receptor binding | - | 0.6473 | 64.73% |
| Androgen receptor binding | - | 0.5603 | 56.03% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.7038 | 70.38% |
| Aromatase binding | - | 0.5639 | 56.39% |
| PPAR gamma | - | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 95.76% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.91% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.48% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.66% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.68% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.43% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.16% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.85% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145720925 |
| LOTUS | LTS0254819 |
| wikiData | Q105213241 |