3S,24S,25,26-tetrahydroxy-5alpha-lanost-8-en-11-one
| Internal ID | ea6ceb3a-1b68-4bd3-b666-327c82f82a6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-17(8-11-23(34)29(6,36)16-31)19-14-24(35)30(7)18-9-10-21-26(2,3)22(33)12-13-27(21,4)25(18)20(32)15-28(19,30)5/h17,19,21-23,31,33-34,36H,8-16H2,1-7H3/t17-,19-,21?,22+,23+,27+,28-,29?,30-/m1/s1 |
| InChI Key | BUKUQINPZKVYIA-RQWVUWGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.5411 | 54.11% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8558 | 85.58% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.8762 | 87.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5867 | 58.67% |
| BSEP inhibitior | + | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.4896 | 48.96% |
| P-glycoprotein substrate | - | 0.5618 | 56.18% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.8774 | 87.74% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.8949 | 89.49% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.9347 | 93.47% |
| CYP2C8 inhibition | - | 0.6369 | 63.69% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7409 | 74.09% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9442 | 94.42% |
| Skin irritation | + | 0.5638 | 56.38% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6991 | 69.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7902 | 79.02% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7176 | 71.76% |
| skin sensitisation | - | 0.9025 | 90.25% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6213 | 62.13% |
| Acute Oral Toxicity (c) | III | 0.7680 | 76.80% |
| Estrogen receptor binding | + | 0.6826 | 68.26% |
| Androgen receptor binding | + | 0.7207 | 72.07% |
| Thyroid receptor binding | + | 0.6062 | 60.62% |
| Glucocorticoid receptor binding | + | 0.7783 | 77.83% |
| Aromatase binding | + | 0.7462 | 74.62% |
| PPAR gamma | + | 0.5567 | 55.67% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 98.25% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.32% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.01% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.19% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.19% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.11% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.47% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.15% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.60% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.69% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.82% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.68% | 91.24% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.46% | 99.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.28% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.98% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.68% | 95.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.47% | 98.03% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.09% | 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 | 146684455 |
| LOTUS | LTS0004508 |
| wikiData | Q104946160 |