(4a-acetyloxy-2,2,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-6a-yl)methyl acetate
| Internal ID | ce73ad39-7735-490e-ac40-de4215e4eaa7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4a-acetyloxy-2,2,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-6a-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O5/c1-21-24(36)9-10-25-29(21,6)12-11-26-30(7)15-18-33(38-23(3)35)17-13-28(4,5)19-27(33)31(30,8)14-16-32(25,26)20-37-22(2)34/h21,25-27H,9-20H2,1-8H3 |
| InChI Key | MIPMWMOHJFDROR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O5 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.6103 | 61.03% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8904 | 89.04% |
| OATP2B1 inhibitior | - | 0.7233 | 72.33% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.6889 | 68.89% |
| P-glycoprotein substrate | - | 0.6490 | 64.90% |
| CYP3A4 substrate | + | 0.6891 | 68.91% |
| CYP2C9 substrate | - | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.8097 | 80.97% |
| CYP2C9 inhibition | - | 0.7732 | 77.32% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.9253 | 92.53% |
| CYP2C8 inhibition | - | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8694 | 86.94% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6747 | 67.47% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6903 | 69.03% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5907 | 59.07% |
| Acute Oral Toxicity (c) | III | 0.7545 | 75.45% |
| Estrogen receptor binding | + | 0.7783 | 77.83% |
| Androgen receptor binding | + | 0.6918 | 69.18% |
| Thyroid receptor binding | + | 0.5269 | 52.69% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.7451 | 74.51% |
| PPAR gamma | + | 0.6851 | 68.51% |
| Honey bee toxicity | - | 0.7736 | 77.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.05% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.93% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.15% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.38% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.46% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163029162 |
| LOTUS | LTS0118908 |
| wikiData | Q105165143 |