15alpha,26,27-Trihydroxy-5alpha-lanosta-7,9(11),24-trien-3-one
| Internal ID | 93402456-9f3c-4650-b4b7-f64d392c6e16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 15-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC=C(CO)CO)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O |
| SMILES (Isomeric) | CC(CCC=C(CO)CO)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O |
| InChI | InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3 |
| InChI Key | SZCAPUAJXOKPIR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 15alpha,26,27-Trihydroxy-5alpha-lanosta-7,9(11),24-trien-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.5095 | 50.95% |
| Blood Brain Barrier | + | 0.6991 | 69.91% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7533 | 75.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.8529 | 85.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5197 | 51.97% |
| BSEP inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | - | 0.4474 | 44.74% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.9344 | 93.44% |
| CYP2C9 inhibition | - | 0.8796 | 87.96% |
| CYP2C19 inhibition | - | 0.9079 | 90.79% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.9316 | 93.16% |
| CYP2C8 inhibition | - | 0.6059 | 60.59% |
| CYP inhibitory promiscuity | - | 0.8727 | 87.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6729 | 67.29% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9598 | 95.98% |
| Skin irritation | - | 0.5490 | 54.90% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6839 | 68.39% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.8295 | 82.95% |
| skin sensitisation | - | 0.8590 | 85.90% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.7142 | 71.42% |
| Estrogen receptor binding | + | 0.6964 | 69.64% |
| Androgen receptor binding | + | 0.6883 | 68.83% |
| Thyroid receptor binding | + | 0.6948 | 69.48% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | + | 0.7442 | 74.42% |
| PPAR gamma | + | 0.6035 | 60.35% |
| Honey bee toxicity | - | 0.7709 | 77.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 95.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.70% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.17% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.13% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.44% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.16% | 90.71% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.77% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.41% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.22% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.14% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.66% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.09% | 95.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.00% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78188408 |
| LOTUS | LTS0073656 |
| wikiData | Q104197807 |