Dunniana acid A
| Internal ID | 80957e05-f8a5-47bf-8a69-18576d39bf42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (3aR,6R,7S,7aR)-7-(4-carboxy-3-methylbutyl)-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-12(10-17(21)22)6-8-19(4)13(2)7-9-20(5)14(3)15(18(23)24)11-16(19)20/h12-13,16H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12?,13-,16-,19+,20+/m1/s1 |
| InChI Key | BXKYVIXFZNEZFP-JZQROIDNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (3aR,6R,7S,7aR)-7-(4-carboxy-3-methylbutyl)-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.6598 | 65.98% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7053 | 70.53% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.8707 | 87.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | - | 0.5580 | 55.80% |
| P-glycoprotein inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein substrate | - | 0.7336 | 73.36% |
| CYP3A4 substrate | + | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.9180 | 91.80% |
| CYP3A4 inhibition | - | 0.8137 | 81.37% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.9550 | 95.50% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.8448 | 84.48% |
| CYP2C8 inhibition | - | 0.8669 | 86.69% |
| CYP inhibitory promiscuity | - | 0.9232 | 92.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8116 | 81.16% |
| Skin irritation | + | 0.5234 | 52.34% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6552 | 65.52% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | + | 0.5659 | 56.59% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7077 | 70.77% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.5703 | 57.03% |
| Estrogen receptor binding | + | 0.6604 | 66.04% |
| Androgen receptor binding | - | 0.5221 | 52.21% |
| Thyroid receptor binding | + | 0.7241 | 72.41% |
| Glucocorticoid receptor binding | + | 0.7243 | 72.43% |
| Aromatase binding | + | 0.7683 | 76.83% |
| PPAR gamma | + | 0.5223 | 52.23% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.86% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.94% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.83% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.59% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.52% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.30% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.11% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10958642 |
| LOTUS | LTS0011408 |
| wikiData | Q104948052 |