Mispyric acid
| Internal ID | 1bce0399-9c73-4a73-8426-9729cd8e96f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (2Z,6E)-8-[(1S,3S)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O4/c1-21(2)10-8-12-25(29(33)34)13-9-11-22(3)14-17-26-18-16-24(5)27(30(26,6)7)19-15-23(4)20-28(31)32/h10,13-14,20,26-27H,5,8-9,11-12,15-19H2,1-4,6-7H3,(H,31,32)(H,33,34)/b22-14+,23-20+,25-13-/t26-,27+/m1/s1 |
| InChI Key | NMZFMIKOZHNSQU-YRIRXBSJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 8.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| CHEMBL3597014 |
| (2Z,6E)-8-[(1S,3S)-3-[(E)-4-carboxy-3-methylbut-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl]-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | - | 0.6552 | 65.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7995 | 79.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8376 | 83.76% |
| OATP1B3 inhibitior | - | 0.3151 | 31.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9138 | 91.38% |
| P-glycoprotein inhibitior | + | 0.7659 | 76.59% |
| P-glycoprotein substrate | - | 0.6771 | 67.71% |
| CYP3A4 substrate | + | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.9231 | 92.31% |
| CYP3A4 inhibition | - | 0.7533 | 75.33% |
| CYP2C9 inhibition | - | 0.8331 | 83.31% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.9242 | 92.42% |
| CYP1A2 inhibition | - | 0.9049 | 90.49% |
| CYP2C8 inhibition | + | 0.4461 | 44.61% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8266 | 82.66% |
| Carcinogenicity (trinary) | Non-required | 0.7047 | 70.47% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.8935 | 89.35% |
| Skin irritation | - | 0.5853 | 58.53% |
| Skin corrosion | - | 0.9853 | 98.53% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6582 | 65.82% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.8153 | 81.53% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6148 | 61.48% |
| Acute Oral Toxicity (c) | III | 0.5209 | 52.09% |
| Estrogen receptor binding | + | 0.6961 | 69.61% |
| Androgen receptor binding | + | 0.5974 | 59.74% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.6709 | 67.09% |
| Aromatase binding | + | 0.6273 | 62.73% |
| PPAR gamma | + | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.7774 | 77.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.05% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.30% | 99.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.76% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 83.94% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.74% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.85% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.83% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.89% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.86% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.81% | 97.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.72% | 91.24% |
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 | 11259969 |
| LOTUS | LTS0035120 |
| wikiData | Q105182025 |