Ganotheaecoloid D
| Internal ID | 25d46d29-e797-4c56-98e1-6a246cf5c1c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]but-2-enoic acid |
| SMILES (Canonical) | CC1(C(CCC(=C)C1CC=C(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O)O)C |
| SMILES (Isomeric) | CC1([C@H](CCC(=C)[C@H]1C/C=C(/CC(=O)C2=C(C=CC(=C2)O)O)\C(=O)O)O)C |
| InChI | InChI=1S/C21H26O6/c1-12-4-9-19(25)21(2,3)16(12)7-5-13(20(26)27)10-18(24)15-11-14(22)6-8-17(15)23/h5-6,8,11,16,19,22-23,25H,1,4,7,9-10H2,2-3H3,(H,26,27)/b13-5-/t16-,19+/m1/s1 |
| InChI Key | PNCGUZLTHFCOFM-MIRMKWKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]but-2-enoic acid |
| (2Z)-2-(2-(2,5-Dihydroxyphenyl)-2-oxoethyl)-4-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)but-2-enoate |
| (2Z)-2-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-4-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]but-2-enoate |
| (Z)-2-(2-(2,5-dihydroxyphenyl)-2-oxoethyl)-4-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)but-2-enoic acid |
| RefChem:142599 |
| CHEBI:217444 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.7902 | 79.02% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9123 | 91.23% |
| OATP2B1 inhibitior | - | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.8199 | 81.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7319 | 73.19% |
| BSEP inhibitior | + | 0.6219 | 62.19% |
| P-glycoprotein inhibitior | - | 0.8080 | 80.80% |
| P-glycoprotein substrate | - | 0.6629 | 66.29% |
| CYP3A4 substrate | + | 0.6030 | 60.30% |
| CYP2C9 substrate | - | 0.5783 | 57.83% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.7228 | 72.28% |
| CYP2C9 inhibition | - | 0.6042 | 60.42% |
| CYP2C19 inhibition | - | 0.5506 | 55.06% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.7255 | 72.55% |
| CYP2C8 inhibition | + | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.8568 | 85.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8239 | 82.39% |
| Carcinogenicity (trinary) | Non-required | 0.7155 | 71.55% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.6632 | 66.32% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5455 | 54.55% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7049 | 70.49% |
| Acute Oral Toxicity (c) | III | 0.3749 | 37.49% |
| Estrogen receptor binding | + | 0.6115 | 61.15% |
| Androgen receptor binding | + | 0.6165 | 61.65% |
| Thyroid receptor binding | + | 0.5919 | 59.19% |
| Glucocorticoid receptor binding | + | 0.7477 | 74.77% |
| Aromatase binding | + | 0.5909 | 59.09% |
| PPAR gamma | + | 0.6887 | 68.87% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.84% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.54% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.33% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.30% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.96% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.30% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.59% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.15% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684296 |
| LOTUS | LTS0125412 |
| wikiData | Q105211866 |