12beta-Acetoxy-3beta,28-dihydroxy-7,11,15,23-tetraoxo-5alpha-lanosta-8-en-26-oic acid
| Internal ID | 6b2d0c2b-eeb0-451b-a0f7-d3058ae80926 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[(3S,4R,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)CO)O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C32H44O10/c1-15(10-18(35)11-16(2)28(40)41)19-12-23(38)32(7)24-20(36)13-21-29(4,9-8-22(37)30(21,5)14-33)25(24)26(39)27(31(19,32)6)42-17(3)34/h15-16,19,21-22,27,33,37H,8-14H2,1-7H3,(H,40,41)/t15?,16?,19-,21-,22+,27-,29+,30+,31+,32+/m1/s1 |
| InChI Key | MHJXWOKOCVEOMZ-AJCXZUJNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H44O10 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.7890 | 78.90% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8551 | 85.51% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.8648 | 86.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5829 | 58.29% |
| BSEP inhibitior | + | 0.8014 | 80.14% |
| P-glycoprotein inhibitior | + | 0.7309 | 73.09% |
| P-glycoprotein substrate | - | 0.5116 | 51.16% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8450 | 84.50% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.9231 | 92.31% |
| CYP2C8 inhibition | - | 0.5823 | 58.23% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7311 | 73.11% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | + | 0.7053 | 70.53% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.6292 | 62.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6532 | 65.32% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9546 | 95.46% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5881 | 58.81% |
| Acute Oral Toxicity (c) | III | 0.6898 | 68.98% |
| Estrogen receptor binding | + | 0.6589 | 65.89% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | + | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | + | 0.7726 | 77.26% |
| Aromatase binding | + | 0.7528 | 75.28% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.7234 | 72.34% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.19% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.25% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.07% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.39% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.37% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.90% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.44% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.75% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.70% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.62% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.92% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.83% | 99.15% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.43% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.05% | 92.78% |
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 | 146682728 |
| LOTUS | LTS0021924 |
| wikiData | Q105163846 |