Macrophyllic acid A
| Internal ID | 928f5005-817e-4693-ab55-bf5906f2d6ed |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | (E)-3-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)/b6-5+/t12-,15-/m1/s1 |
| InChI Key | CFUISBDJXHZKJK-OBLPCYNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:196153 |
| LMPR0103320001 |
| (E)-3-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7055 | 70.55% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4842 | 48.42% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.8381 | 83.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7210 | 72.10% |
| P-glycoprotein inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein substrate | - | 0.9356 | 93.56% |
| CYP3A4 substrate | + | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9146 | 91.46% |
| CYP3A4 inhibition | - | 0.8811 | 88.11% |
| CYP2C9 inhibition | - | 0.6450 | 64.50% |
| CYP2C19 inhibition | - | 0.5725 | 57.25% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.8029 | 80.29% |
| CYP2C8 inhibition | - | 0.7760 | 77.60% |
| CYP inhibitory promiscuity | - | 0.9088 | 90.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5666 | 56.66% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.8701 | 87.01% |
| Skin irritation | - | 0.6579 | 65.79% |
| Skin corrosion | - | 0.9784 | 97.84% |
| Ames mutagenesis | - | 0.7364 | 73.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5978 | 59.78% |
| skin sensitisation | + | 0.7289 | 72.89% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6308 | 63.08% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5155 | 51.55% |
| Acute Oral Toxicity (c) | III | 0.8261 | 82.61% |
| Estrogen receptor binding | - | 0.7447 | 74.47% |
| Androgen receptor binding | - | 0.5217 | 52.17% |
| Thyroid receptor binding | - | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | - | 0.7005 | 70.05% |
| Aromatase binding | - | 0.6875 | 68.75% |
| PPAR gamma | + | 0.5918 | 59.18% |
| Honey bee toxicity | - | 0.9142 | 91.42% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.72% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.59% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.29% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.15% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.46% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.14% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15886996 |
| LOTUS | LTS0125685 |
| wikiData | Q76506937 |