10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
| Internal ID | 76a888cc-db2b-4796-9ebb-0ed2ec6bb097 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36) |
| InChI Key | FTQDJVZNPJRVPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3-(acetyloxy)-11-oxoolean-12-en-29-oic acid |
| CERAPP_63006 |
| DTXSID40284069 |
| DTXSID70871926 |
| NSC35351 |
| NSC-35351 |
| 3-(acetyloxy)-11-oxoolean-12-en-30-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.6155 | 61.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9143 | 91.43% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | - | 0.7975 | 79.75% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | + | 0.7391 | 73.91% |
| P-glycoprotein substrate | - | 0.8515 | 85.15% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.8067 | 80.67% |
| CYP2C9 inhibition | - | 0.8398 | 83.98% |
| CYP2C19 inhibition | - | 0.8914 | 89.14% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.7163 | 71.63% |
| CYP2C8 inhibition | + | 0.4724 | 47.24% |
| CYP inhibitory promiscuity | - | 0.9277 | 92.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.6575 | 65.75% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9424 | 94.24% |
| Skin irritation | + | 0.5901 | 59.01% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4168 | 41.68% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.7217 | 72.17% |
| skin sensitisation | - | 0.5494 | 54.94% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.8121 | 81.21% |
| Estrogen receptor binding | + | 0.5784 | 57.84% |
| Androgen receptor binding | + | 0.6960 | 69.60% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | + | 0.8508 | 85.08% |
| Aromatase binding | + | 0.7706 | 77.06% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 |
800 nM |
IC50 |
via Super-PRED
|
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 |
201 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.94% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.03% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.11% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.10% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
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 | 234783 |
| LOTUS | LTS0035665 |
| wikiData | Q82018877 |