(3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl) acetate
| Internal ID | 7e51120a-47aa-457d-a6f0-ff1acdbc6ae3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl) acetate |
| SMILES (Canonical) | CC(C)C1CC(=O)C2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(C)C1CC(=O)C2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C32H50O3/c1-19(2)23-18-24(34)27-30(23,7)16-17-31(8)22-10-11-25-28(4,5)26(35-20(3)33)13-14-29(25,6)21(22)12-15-32(27,31)9/h12,19,22-23,25-27H,10-11,13-18H2,1-9H3 |
| InChI Key | JSANFJCENIDTSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14b5fd20-8044-11ee-a045-cb6cb4c26437.jpg "2D Structure of (3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5948 | 59.48% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8431 | 84.31% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8176 | 81.76% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9199 | 91.99% |
| P-glycoprotein inhibitior | + | 0.6696 | 66.96% |
| P-glycoprotein substrate | - | 0.7167 | 71.67% |
| CYP3A4 substrate | + | 0.6603 | 66.03% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8432 | 84.32% |
| CYP2C9 inhibition | - | 0.7867 | 78.67% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9556 | 95.56% |
| CYP1A2 inhibition | - | 0.9279 | 92.79% |
| CYP2C8 inhibition | - | 0.6264 | 62.64% |
| CYP inhibitory promiscuity | - | 0.8195 | 81.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | + | 0.5715 | 57.15% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7156 | 71.56% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5834 | 58.34% |
| skin sensitisation | + | 0.5100 | 51.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6972 | 69.72% |
| Acute Oral Toxicity (c) | III | 0.8241 | 82.41% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.7085 | 70.85% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.8037 | 80.37% |
| Aromatase binding | + | 0.6958 | 69.58% |
| PPAR gamma | + | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.7312 | 73.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.54% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.19% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.59% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.53% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.30% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.29% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.00% | 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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| There are no matching plants. |
| PubChem | 75068829 |
| LOTUS | LTS0045596 |
| wikiData | Q104169820 |