Lepiotaprocerin H
| Internal ID | 57599355-80d2-43e0-8005-4b5bb42f907a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)OC)C1C(CC2(C1(CC(=O)C3=C2CCC4C3(C=CC(=O)C4(C)C)C)C)C)O |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C(=O)OC)[C@H]1[C@H](C[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)C)O |
| InChI | InChI=1S/C31H44O5/c1-18(10-9-11-19(2)27(35)36-8)25-21(32)16-30(6)20-12-13-23-28(3,4)24(34)14-15-29(23,5)26(20)22(33)17-31(25,30)7/h11,14-15,18,21,23,25,32H,9-10,12-13,16-17H2,1-8H3/t18-,21+,23+,25+,29+,30+,31-/m1/s1 |
| InChI Key | YQAPMBXWOXXAAD-CITBWNQLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O5 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.5749 | 57.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8600 | 86.00% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.7963 | 79.63% |
| OATP1B3 inhibitior | - | 0.2965 | 29.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9776 | 97.76% |
| P-glycoprotein inhibitior | + | 0.7724 | 77.24% |
| P-glycoprotein substrate | + | 0.5791 | 57.91% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | - | 0.8223 | 82.23% |
| CYP2C19 inhibition | - | 0.9146 | 91.46% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8477 | 84.77% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.8563 | 85.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | + | 0.6552 | 65.52% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6771 | 67.71% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7708 | 77.08% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6768 | 67.68% |
| Acute Oral Toxicity (c) | III | 0.7421 | 74.21% |
| Estrogen receptor binding | + | 0.8089 | 80.89% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | + | 0.7347 | 73.47% |
| Glucocorticoid receptor binding | + | 0.8502 | 85.02% |
| Aromatase binding | + | 0.8452 | 84.52% |
| PPAR gamma | + | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.7795 | 77.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.68% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.23% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.48% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.44% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.25% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.34% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.88% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.83% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.86% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684204 |
| LOTUS | LTS0081296 |
| wikiData | Q105352116 |