beta-Amyrine
| Internal ID | 6212ad87-f0ed-4177-a5d2-c0738bb39035 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C1CC(CC2)(C)C)C |
| InChI | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21?,22-,23+,24-,27+,28-,29+,30+/m0/s1 |
| InChI Key | JFSHUTJDVKUMTJ-QKAPCWNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| NSC-527971 |
| SCHEMBL14226156 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5886 | 58.86% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5374 | 53.74% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8391 | 83.91% |
| P-glycoprotein inhibitior | - | 0.8302 | 83.02% |
| P-glycoprotein substrate | - | 0.9253 | 92.53% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8699 | 86.99% |
| CYP2C9 inhibition | - | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.6636 | 66.36% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | - | 0.7227 | 72.27% |
| CYP inhibitory promiscuity | - | 0.7882 | 78.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | + | 0.6645 | 66.45% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6513 | 65.13% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | + | 0.6420 | 64.20% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7679 | 76.79% |
| Acute Oral Toxicity (c) | III | 0.8299 | 82.99% |
| Estrogen receptor binding | + | 0.8183 | 81.83% |
| Androgen receptor binding | + | 0.6508 | 65.08% |
| Thyroid receptor binding | + | 0.6394 | 63.94% |
| Glucocorticoid receptor binding | + | 0.8478 | 84.78% |
| Aromatase binding | + | 0.6930 | 69.30% |
| PPAR gamma | + | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.8776 | 87.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.86% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.96% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.11% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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