12beta-Acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien-26-oic acid
| Internal ID | c421030c-5275-45be-8cf1-f29eae3ff02a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z)-6-[(5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)OC(=O)C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(CC(=O)/C=C(/C)\[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)OC(=O)C)C)C)C(=O)O |
| InChI | InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19-21,27,35H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11-/t16?,19-,20+,21+,27-,30+,31+,32+/m1/s1 |
| InChI Key | DKZXEHHGZYVJLI-DEUPEMGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O9 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 12beta-Acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.7737 | 77.37% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8727 | 87.27% |
| OATP2B1 inhibitior | - | 0.5778 | 57.78% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | - | 0.3037 | 30.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein substrate | - | 0.5184 | 51.84% |
| CYP3A4 substrate | + | 0.6745 | 67.45% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7841 | 78.41% |
| CYP2C9 inhibition | - | 0.8368 | 83.68% |
| CYP2C19 inhibition | - | 0.9324 | 93.24% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.9548 | 95.48% |
| CYP2C8 inhibition | + | 0.5484 | 54.84% |
| CYP inhibitory promiscuity | - | 0.9042 | 90.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6912 | 69.12% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | + | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5477 | 54.77% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7480 | 74.80% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6615 | 66.15% |
| Acute Oral Toxicity (c) | IV | 0.4643 | 46.43% |
| Estrogen receptor binding | + | 0.7023 | 70.23% |
| Androgen receptor binding | + | 0.7189 | 71.89% |
| Thyroid receptor binding | + | 0.5831 | 58.31% |
| Glucocorticoid receptor binding | + | 0.8253 | 82.53% |
| Aromatase binding | + | 0.7767 | 77.67% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.6876 | 68.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.49% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.00% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.57% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.64% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.63% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.06% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.53% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.82% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.46% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.68% | 94.75% |
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 | 46910044 |
| LOTUS | LTS0188052 |
| wikiData | Q77423094 |