Ganoleucoin AA
| Internal ID | 85bb3fab-8ee1-4c7e-ae94-4ff72cfad958 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(2R,6S,11R,14R,15R,16S,17R)-16-acetyloxy-17-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,9,12-trioxo-14-pentacyclo[8.7.0.02,7.03,17.011,15]heptadec-1(10)-enyl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(C(C3(C4CC(=O)C(C5C4(C3=C2C(=O)C5)C)(C)CO)O)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H]([C@]3(C4CC(=O)[C@](C5[C@]4(C3=C2C(=O)C5)C)(C)CO)O)OC(=O)C)C)C |
| InChI | InChI=1S/C32H42O9/c1-15(9-8-10-16(2)26(38)39)18-11-23(37)31(7)24-19(35)12-20-28(4,14-33)22(36)13-21-29(20,5)25(24)32(21,40)27(30(18,31)6)41-17(3)34/h10,15,18,20-21,27,33,40H,8-9,11-14H2,1-7H3,(H,38,39)/t15-,18-,20?,21?,27+,28-,29-,30+,31+,32-/m1/s1 |
| InChI Key | ALIBLFYUASRDET-TVSZDTPLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H42O9 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.7359 | 73.59% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8871 | 88.71% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.8541 | 85.41% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6287 | 62.87% |
| BSEP inhibitior | + | 0.8177 | 81.77% |
| P-glycoprotein inhibitior | + | 0.7233 | 72.33% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6735 | 67.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9199 | 91.99% |
| CYP3A4 inhibition | - | 0.7477 | 74.77% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.9223 | 92.23% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8163 | 81.63% |
| CYP2C8 inhibition | - | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.8731 | 87.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9141 | 91.41% |
| Skin irritation | + | 0.6389 | 63.89% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4012 | 40.12% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | - | 0.9463 | 94.63% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7600 | 76.00% |
| Acute Oral Toxicity (c) | III | 0.5528 | 55.28% |
| Estrogen receptor binding | + | 0.6511 | 65.11% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.8151 | 81.51% |
| Aromatase binding | + | 0.8053 | 80.53% |
| PPAR gamma | + | 0.6777 | 67.77% |
| Honey bee toxicity | - | 0.7928 | 79.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 98.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.12% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.68% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.48% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.76% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.54% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.41% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.26% | 95.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.41% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684399 |
| LOTUS | LTS0267965 |
| wikiData | Q104914138 |