Lanosta-7,9(11),24-trien-26-oic acid, 15-(acetyloxy)-3-hydroxy-23-oxo-, (3alpha,15alpha,24E)-
| Internal ID | eab93af4-3960-4f61-8162-d90862bb12fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(3R,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-2-enoic acid |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)OC(=O)C |
| InChI | InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-27(38-20(3)33)32(8)23-9-10-25-29(4,5)26(35)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16+/t18-,24-,25+,26-,27+,30-,31-,32-/m1/s1 |
| InChI Key | LFZXDPZHYHAKCQ-IJDLACCFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 117383-35-4 |
| Lanosta-7,9(11),24-trien-26-oic acid, 15-(acetyloxy)-3-hydroxy-23-oxo-, (3alpha,15alpha,24E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6694 | 66.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | - | 0.4805 | 48.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | + | 0.7586 | 75.86% |
| P-glycoprotein substrate | - | 0.5679 | 56.79% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9161 | 91.61% |
| CYP2C8 inhibition | + | 0.5824 | 58.24% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | + | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6744 | 67.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4323 | 43.23% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6607 | 66.07% |
| Acute Oral Toxicity (c) | III | 0.6620 | 66.20% |
| Estrogen receptor binding | + | 0.7121 | 71.21% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.8443 | 84.43% |
| Aromatase binding | + | 0.8069 | 80.69% |
| PPAR gamma | + | 0.7183 | 71.83% |
| Honey bee toxicity | - | 0.7289 | 72.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| 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 | 98.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.79% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.95% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.85% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.81% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.28% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.41% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.42% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.08% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.42% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.89% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.88% | 89.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.57% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101602254 |
| LOTUS | LTS0118302 |
| wikiData | Q105151251 |