trans-Karenin
| Internal ID | d16ec765-44fe-45c8-b09f-304318d70c9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O |
| InChI | InChI=1S/C39H54O6/c1-24-15-20-38(23-45-32(42)14-9-26-7-10-27(40)11-8-26)21-22-39(34(43)44)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39-/m1/s1 |
| InChI Key | AMRCFELIZUVBKY-IQPOZTQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 8.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.8012 | 80.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.9339 | 93.39% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | - | 0.2958 | 29.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7183 | 71.83% |
| BSEP inhibitior | + | 0.9896 | 98.96% |
| P-glycoprotein inhibitior | + | 0.7775 | 77.75% |
| P-glycoprotein substrate | - | 0.5559 | 55.59% |
| CYP3A4 substrate | + | 0.7191 | 71.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.6788 | 67.88% |
| CYP2C9 inhibition | - | 0.7220 | 72.20% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.5589 | 55.89% |
| CYP2C8 inhibition | + | 0.8177 | 81.77% |
| CYP inhibitory promiscuity | - | 0.7441 | 74.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6870 | 68.70% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.6231 | 62.31% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7915 | 79.15% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8054 | 80.54% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8437 | 84.37% |
| Acute Oral Toxicity (c) | III | 0.7024 | 70.24% |
| Estrogen receptor binding | + | 0.7914 | 79.14% |
| Androgen receptor binding | + | 0.7957 | 79.57% |
| Thyroid receptor binding | + | 0.5649 | 56.49% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.7101 | 71.01% |
| PPAR gamma | + | 0.7253 | 72.53% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| 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 | 96.94% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.11% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.02% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.71% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.44% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.92% | 93.00% |
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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| PubChem | 101921671 |
| NPASS | NPC67125 |
| LOTUS | LTS0173567 |
| wikiData | Q104914898 |