Tanzawaic acid G
| Internal ID | 679504a1-32e5-4227-88b6-5e36a7803de6 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (2E,4E)-5-[(6R,8R)-6-hydroxy-2-(hydroxymethyl)-6,8-dimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | CC1CC(CC2=C1C(=C(C=C2)CO)C=CC=CC(=O)O)(C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@](CC2=C1C(=C(C=C2)CO)/C=C/C=C/C(=O)O)(C)O |
| InChI | InChI=1S/C18H22O4/c1-12-9-18(2,22)10-13-7-8-14(11-19)15(17(12)13)5-3-4-6-16(20)21/h3-8,12,19,22H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,18-/m1/s1 |
| InChI Key | YCMUDCYIDCEIAJ-ZTLZXXPXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22O4 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2E,4E)-5-[(6R,8R)-6-hydroxy-2-(hydroxymethyl)-6,8-dimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid |
| Tanzawaate g |
| (2E)-5-((6R,8R)-6-Hydroxy-2-(hydroxymethyl)-6,8-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)penta-2,4-dienoate |
| (2E)-5-[(6R,8R)-6-Hydroxy-2-(hydroxymethyl)-6,8-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]penta-2,4-dienoate |
| (2E,4E)-5-((6R,8R)-6-hydroxy-2-(hydroxymethyl)-6,8-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)penta-2,4-dienoic acid |
| RefChem:187416 |
| CHEMBL2385862 |
| CHEBI:206502 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7520 | 75.20% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6635 | 66.35% |
| P-glycoprotein inhibitior | - | 0.9072 | 90.72% |
| P-glycoprotein substrate | - | 0.7085 | 70.85% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.9039 | 90.39% |
| CYP3A4 inhibition | - | 0.6156 | 61.56% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.7823 | 78.23% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.6022 | 60.22% |
| CYP2C8 inhibition | - | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.7963 | 79.63% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Non-required | 0.6785 | 67.85% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6942 | 69.42% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6533 | 65.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8590 | 85.90% |
| Acute Oral Toxicity (c) | III | 0.7093 | 70.93% |
| Estrogen receptor binding | + | 0.7723 | 77.23% |
| Androgen receptor binding | - | 0.4873 | 48.73% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | - | 0.5517 | 55.17% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.8160 | 81.60% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 97.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.06% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.35% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.92% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.00% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71726408 |
| LOTUS | LTS0236167 |
| wikiData | Q105346360 |