Harzianoic acid A
| Internal ID | 22e90944-79f7-4b6c-b0cd-3db50f10af89 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (1S,2S,3R)-3-acetyl-2-(4-carboxypent-3-enyl)-2-methylcyclobutane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O5/c1-8(12(16)17)5-4-6-14(3)10(9(2)15)7-11(14)13(18)19/h5,10-11H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)/t10-,11+,14-/m0/s1 |
| InChI Key | UDZRBDXBUYNBCW-WDMOLILDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O5 |
| Molecular Weight | 268.30 g/mol |
| Exact Mass | 268.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (1S,2S,3R)-3-acetyl-2-(4-carboxypent-3-enyl)-2-methylcyclobutane-1-carboxylic acid |
| Harzianoate a |
| RefChem:145288 |
| CHEBI:227223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | + | 0.6665 | 66.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.8619 | 86.19% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein substrate | - | 0.8820 | 88.20% |
| CYP3A4 substrate | + | 0.5319 | 53.19% |
| CYP2C9 substrate | - | 0.7627 | 76.27% |
| CYP2D6 substrate | - | 0.9143 | 91.43% |
| CYP3A4 inhibition | - | 0.7883 | 78.83% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.8195 | 81.95% |
| CYP2C8 inhibition | - | 0.8922 | 89.22% |
| CYP inhibitory promiscuity | - | 0.9013 | 90.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7766 | 77.66% |
| Carcinogenicity (trinary) | Non-required | 0.6577 | 65.77% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.7343 | 73.43% |
| Skin irritation | - | 0.5764 | 57.64% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4912 | 49.12% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | + | 0.5991 | 59.91% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7301 | 73.01% |
| Acute Oral Toxicity (c) | III | 0.6431 | 64.31% |
| Estrogen receptor binding | - | 0.5372 | 53.72% |
| Androgen receptor binding | - | 0.5376 | 53.76% |
| Thyroid receptor binding | - | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | - | 0.5939 | 59.39% |
| Aromatase binding | - | 0.6643 | 66.43% |
| PPAR gamma | + | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1075180 | P60033 | CD81 antigen |
37.8 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.42% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.09% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.73% | 93.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.37% | 95.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682324 |
| LOTUS | LTS0269955 |
| wikiData | Q105270718 |