Ganotheaecoloid C
| Internal ID | 33a88063-ce54-41a3-8515-5fd70dd1aee7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(2,5-dihydroxyphenyl)-2-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O6/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/h6,8,11,13,16,19,22-23,25H,1,4-5,7,9-10H2,2-3H3,(H,26,27)/t13?,16-,19+/m1/s1 |
| InChI Key | LABIJKGJRWZQNA-HIYLDEIPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.7540 | 75.40% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9123 | 91.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8199 | 81.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7319 | 73.19% |
| BSEP inhibitior | - | 0.4515 | 45.15% |
| P-glycoprotein inhibitior | - | 0.7853 | 78.53% |
| P-glycoprotein substrate | - | 0.6283 | 62.83% |
| CYP3A4 substrate | + | 0.5911 | 59.11% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| 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 | + | 0.4738 | 47.38% |
| CYP inhibitory promiscuity | - | 0.8568 | 85.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8239 | 82.39% |
| Carcinogenicity (trinary) | Non-required | 0.7155 | 71.55% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8704 | 87.04% |
| Skin irritation | - | 0.6632 | 66.32% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6495 | 64.95% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5762 | 57.62% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7085 | 70.85% |
| Acute Oral Toxicity (c) | III | 0.3749 | 37.49% |
| Estrogen receptor binding | + | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.6780 | 67.80% |
| Thyroid receptor binding | + | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | + | 0.7760 | 77.60% |
| Aromatase binding | + | 0.5300 | 53.00% |
| PPAR gamma | + | 0.5736 | 57.36% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.90% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.18% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.26% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.64% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.51% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.06% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.82% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.28% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.41% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
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 | 146684297 |
| LOTUS | LTS0120284 |
| wikiData | Q105148547 |