3-Oxoazukisapogenol
| Internal ID | 433bd082-a920-470e-b10a-a28e3a1ab0f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bR)-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC12CCC(CC1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)CO)C)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)[C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)C)(C)C(=O)O |
| InChI | InChI=1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,25+,26+,27-,28+,29+,30+/m0/s1 |
| InChI Key | MUKTZSMPWIQTSE-ACVOBBCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.5625 | 56.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8963 | 89.63% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | - | 0.3067 | 30.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5262 | 52.62% |
| BSEP inhibitior | + | 0.9254 | 92.54% |
| P-glycoprotein inhibitior | - | 0.5791 | 57.91% |
| P-glycoprotein substrate | - | 0.7666 | 76.66% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.8198 | 81.98% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.6789 | 67.89% |
| CYP2C9 inhibition | - | 0.9187 | 91.87% |
| CYP2C19 inhibition | - | 0.9397 | 93.97% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8117 | 81.17% |
| CYP2C8 inhibition | - | 0.5774 | 57.74% |
| CYP inhibitory promiscuity | - | 0.9214 | 92.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6628 | 66.28% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5253 | 52.53% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5614 | 56.14% |
| Acute Oral Toxicity (c) | III | 0.7551 | 75.51% |
| Estrogen receptor binding | + | 0.6776 | 67.76% |
| Androgen receptor binding | + | 0.6811 | 68.11% |
| Thyroid receptor binding | + | 0.6133 | 61.33% |
| Glucocorticoid receptor binding | + | 0.8480 | 84.80% |
| Aromatase binding | + | 0.7365 | 73.65% |
| PPAR gamma | + | 0.6835 | 68.35% |
| Honey bee toxicity | - | 0.8988 | 89.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.88% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.45% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.68% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.93% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.05% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.05% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.87% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.68% | 93.04% |
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 | 44253990 |
| NPASS | NPC207744 |
| LOTUS | LTS0068949 |
| wikiData | Q105172499 |