12beta-Acetoxy-3,7,11,15,23-pentaoxo-5alpha-lanosta-8-en-26-oic acid ethyl ester
| Internal ID | 685049b1-daa1-4129-a9b0-ea75e1285976 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | ethyl (6R)-6-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O9/c1-10-42-30(41)18(3)14-20(36)13-17(2)21-15-25(39)34(9)26-22(37)16-23-31(5,6)24(38)11-12-32(23,7)27(26)28(40)29(33(21,34)8)43-19(4)35/h17-18,21,23,29H,10-16H2,1-9H3/t17-,18?,21-,23+,29-,32+,33+,34+/m1/s1 |
| InChI Key | FAKYHKLJJUJWQN-KLIFODMISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H46O9 |
| Molecular Weight | 598.70 g/mol |
| Exact Mass | 598.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 12beta-Acetoxy-3,7,11,15,23-pentaoxo-5alpha-lanosta-8-en-26-oic acid ethyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.7690 | 76.90% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8601 | 86.01% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | + | 0.8236 | 82.36% |
| P-glycoprotein substrate | - | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.8093 | 80.93% |
| CYP2C19 inhibition | - | 0.8279 | 82.79% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.9533 | 95.33% |
| CYP2C8 inhibition | + | 0.5109 | 51.09% |
| CYP inhibitory promiscuity | - | 0.6360 | 63.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4336 | 43.36% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8317 | 83.17% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6825 | 68.25% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.7345 | 73.45% |
| Androgen receptor binding | + | 0.7160 | 71.60% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.8050 | 80.50% |
| Aromatase binding | + | 0.7599 | 75.99% |
| PPAR gamma | + | 0.6480 | 64.80% |
| Honey bee toxicity | - | 0.6556 | 65.56% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.70% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.99% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.68% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.26% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.63% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.60% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.89% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.99% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.77% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.13% | 85.30% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.08% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46910046 |
| LOTUS | LTS0111444 |
| wikiData | Q77370646 |