24xi-Methyl-5alpha-lanosta-25-one
| Internal ID | b4f93421-c920-466e-8f24-251bee3c0beb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-3-methyl-6-[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-20(22(3)31)10-11-21(2)23-14-18-30(8)25-12-13-26-27(4,5)16-9-17-28(26,6)24(25)15-19-29(23,30)7/h20-21,23-26H,9-19H2,1-8H3/t20?,21-,23-,24+,25-,26+,28-,29-,30+/m1/s1 |
| InChI Key | ABKXMOHJGSXLHK-IVGZARGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 8.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.5262 | 52.62% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4482 | 44.82% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5558 | 55.58% |
| P-glycoprotein inhibitior | - | 0.5361 | 53.61% |
| P-glycoprotein substrate | - | 0.7813 | 78.13% |
| CYP3A4 substrate | + | 0.6564 | 65.64% |
| CYP2C9 substrate | - | 0.7813 | 78.13% |
| CYP2D6 substrate | - | 0.7531 | 75.31% |
| CYP3A4 inhibition | - | 0.9450 | 94.50% |
| CYP2C9 inhibition | - | 0.7870 | 78.70% |
| CYP2C19 inhibition | - | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.9694 | 96.94% |
| CYP1A2 inhibition | - | 0.7923 | 79.23% |
| CYP2C8 inhibition | - | 0.7650 | 76.50% |
| CYP inhibitory promiscuity | - | 0.6570 | 65.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6259 | 62.59% |
| Eye corrosion | - | 0.9289 | 92.89% |
| Eye irritation | - | 0.8886 | 88.86% |
| Skin irritation | - | 0.6302 | 63.02% |
| Skin corrosion | - | 0.9770 | 97.70% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3705 | 37.05% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6450 | 64.50% |
| skin sensitisation | + | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8026 | 80.26% |
| Acute Oral Toxicity (c) | III | 0.5592 | 55.92% |
| Estrogen receptor binding | + | 0.8163 | 81.63% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | + | 0.6596 | 65.96% |
| Glucocorticoid receptor binding | + | 0.8151 | 81.51% |
| Aromatase binding | + | 0.6989 | 69.89% |
| PPAR gamma | + | 0.5448 | 54.48% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.68% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.42% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.00% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.38% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.56% | 95.17% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.82% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 85.86% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.65% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.07% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.91% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.37% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.96% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.92% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.65% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.48% | 99.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.94% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.59% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.33% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.30% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100927152 |
| LOTUS | LTS0168101 |
| wikiData | Q104908664 |