3beta-Acetoxy-11alpha,12alpha-epoxyoleanan-28,13beta-olide
| Internal ID | b40ca93d-1e67-49b9-aefa-699fbe8b1bb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C4C(O4)C56C3(CCC7(C5CC(CC7)(C)C)C(=O)O6)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(CC7)(C)C)C(=O)O6)C)C)C |
| InChI | InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3/t19-,20+,21-,22-,23+,24-,28-,29+,30-,31-,32+/m0/s1 |
| InChI Key | RJEUVXAJCYTMIC-LRFNUQPTSA-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) | 65.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 35738-25-1 |
| DTXSID801128875 |
| AKOS032962663 |
| 3beta-Acetoxy-11alpha,12alpha-epoxy-13beta-hydroxyoleanane-28-oic acid 28,13-lactone |
| Oleanan-28-oic acid, 3-(acetyloxy)-11,12-epoxy-13-hydroxy-, gamma-lactone, (3beta,11alpha,12alpha)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | - | 0.6808 | 68.08% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7150 | 71.50% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.7912 | 79.12% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8922 | 89.22% |
| P-glycoprotein inhibitior | + | 0.6424 | 64.24% |
| P-glycoprotein substrate | - | 0.7579 | 75.79% |
| CYP3A4 substrate | + | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.7690 | 76.90% |
| CYP2C9 inhibition | - | 0.7820 | 78.20% |
| CYP2C19 inhibition | - | 0.7355 | 73.55% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.7590 | 75.90% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.6437 | 64.37% |
| Skin corrosion | - | 0.8305 | 83.05% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4236 | 42.36% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6181 | 61.81% |
| skin sensitisation | - | 0.8067 | 80.67% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7569 | 75.69% |
| Acute Oral Toxicity (c) | III | 0.4817 | 48.17% |
| Estrogen receptor binding | + | 0.7350 | 73.50% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | + | 0.7713 | 77.13% |
| Aromatase binding | + | 0.7393 | 73.93% |
| PPAR gamma | + | 0.6889 | 68.89% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 95.82% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.96% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.36% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.37% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.24% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.48% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.91% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.09% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.02% | 96.38% |
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 | 21626351 |
| NPASS | NPC94101 |
| LOTUS | LTS0185442 |
| wikiData | Q105237420 |