Lup-1-en-3-one, (+)-
| Internal ID | 1504f47a-892c-4d0b-9c33-5fab38e33d7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,19-23,25H,9-12,14,16-18H2,1-8H3 |
| InChI Key | BVLATQJWOBJIGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Lup-1-en-3-one, (+)- |
| BVLATQJWOBJIGT-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5154 | 51.54% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4690 | 46.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8364 | 83.64% |
| P-glycoprotein inhibitior | - | 0.5541 | 55.41% |
| P-glycoprotein substrate | - | 0.7232 | 72.32% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.9207 | 92.07% |
| CYP2C9 inhibition | - | 0.8015 | 80.15% |
| CYP2C19 inhibition | - | 0.6359 | 63.59% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | - | 0.7514 | 75.14% |
| CYP inhibitory promiscuity | - | 0.7857 | 78.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5176 | 51.76% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | + | 0.6024 | 60.24% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6853 | 68.53% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6886 | 68.86% |
| skin sensitisation | + | 0.8705 | 87.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6925 | 69.25% |
| Acute Oral Toxicity (c) | III | 0.6174 | 61.74% |
| Estrogen receptor binding | + | 0.8599 | 85.99% |
| Androgen receptor binding | + | 0.7626 | 76.26% |
| Thyroid receptor binding | + | 0.7136 | 71.36% |
| Glucocorticoid receptor binding | + | 0.7745 | 77.45% |
| Aromatase binding | + | 0.7415 | 74.15% |
| PPAR gamma | + | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.7712 | 77.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.80% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.21% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.16% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.32% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.10% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.70% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.49% | 94.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.11% | 91.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
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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| PubChem | 591414 |
| LOTUS | LTS0104218 |
| wikiData | Q104946628 |