(+)-(5alpha,24E)-3beta-acetoxyllanosta-8,24-dien-7-oxo-26-AL
| Internal ID | cafbcdba-498a-4662-b86b-992482733a86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate |
| SMILES (Canonical) | CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)OC=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC=O)C)C)C |
| InChI | InChI=1S/C31H46O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,18-19,21-22,25-26H,8,10-17H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 |
| InChI Key | YIPMXAHKTHCEPU-UMLVKMKYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46O4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7284 | 72.84% |
| OATP1B3 inhibitior | - | 0.4448 | 44.48% |
| MATE1 inhibitior | + | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9851 | 98.51% |
| P-glycoprotein inhibitior | + | 0.8060 | 80.60% |
| P-glycoprotein substrate | - | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.6833 | 68.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.8228 | 82.28% |
| CYP2C19 inhibition | - | 0.8366 | 83.66% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.9439 | 94.39% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7569 | 75.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9441 | 94.41% |
| Skin irritation | + | 0.5632 | 56.32% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7908 | 79.08% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6913 | 69.13% |
| skin sensitisation | - | 0.6495 | 64.95% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6784 | 67.84% |
| Acute Oral Toxicity (c) | III | 0.8569 | 85.69% |
| Estrogen receptor binding | + | 0.7959 | 79.59% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | + | 0.8572 | 85.72% |
| Aromatase binding | + | 0.7720 | 77.20% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.6703 | 67.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.50% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.82% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.15% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.59% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.09% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.86% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.39% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.71% | 92.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.34% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.54% | 94.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.15% | 95.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.65% | 93.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.27% | 89.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.13% | 99.18% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
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 | 139591019 |
| LOTUS | LTS0182019 |
| wikiData | Q105348968 |