Tanzawaic acid W
| Internal ID | 2f88468f-f30d-4d72-a0d8-be00b1b988b6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-[(1S,2R,4aR,6S,8R,8aS)-1,2-dihydroxy-2,6,8-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | CC1CC(C2C(C1)C=CC(C2(C=CC=CC(=O)O)O)(C)O)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@H]2[C@H](C1)C=C[C@@]([C@@]2(C=CC=CC(=O)O)O)(C)O)C |
| InChI | InChI=1S/C18H26O4/c1-12-10-13(2)16-14(11-12)7-9-17(3,21)18(16,22)8-5-4-6-15(19)20/h4-9,12-14,16,21-22H,10-11H2,1-3H3,(H,19,20)/t12-,13+,14-,16-,17+,18-/m0/s1 |
| InChI Key | QFABOEVEKNNDEB-LAEBKXJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | + | 0.5064 | 50.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein inhibitior | - | 0.9311 | 93.11% |
| P-glycoprotein substrate | - | 0.7515 | 75.15% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.9085 | 90.85% |
| CYP3A4 inhibition | - | 0.7985 | 79.85% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.9285 | 92.85% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7359 | 73.59% |
| CYP2C8 inhibition | - | 0.7731 | 77.31% |
| CYP inhibitory promiscuity | - | 0.9236 | 92.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.5324 | 53.24% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4654 | 46.54% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5281 | 52.81% |
| skin sensitisation | - | 0.6376 | 63.76% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6054 | 60.54% |
| Nephrotoxicity | - | 0.7238 | 72.38% |
| Acute Oral Toxicity (c) | III | 0.6467 | 64.67% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.6398 | 63.98% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | - | 0.4638 | 46.38% |
| Aromatase binding | + | 0.6500 | 65.00% |
| PPAR gamma | + | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.7687 | 76.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.78% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.32% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.16% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.46% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.21% | 97.09% |
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 | 139590567 |
| LOTUS | LTS0126152 |
| wikiData | Q105219455 |