Pingbeimine C
| Internal ID | 87996af2-35d9-497c-b57e-069398e5787d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | (1S,2S,6S,9S,10S,11R,12S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+,27?/m0/s1 |
| InChI Key | GNDFCKYSZIORHG-UPVWELEFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H43NO6 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.30903809 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 128585-96-6 |
| Cevan-6-one, 3,7,14,16,20-pentahydroxy-, (3beta,5alpha,7alpha,16beta)- |
| RefChem:174316 |
| Pingbeiminec |
| Pingpeimine C |
| (1S,2S,6S,9S,10S,11R,12S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| 3,7,14,16,20-Pentahydroxycevan-6-one |
| DTXSID00926170 |
| Benzo[7,8]fluoreno[2,1-b]quinolizine, cevan-6-one deriv.; (-)-Pingbeimine C; Pingbeimine C |
| FP152528 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8345 | 83.45% |
| Caco-2 | - | 0.7043 | 70.43% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5765 | 57.65% |
| OATP2B1 inhibitior | - | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7272 | 72.72% |
| P-glycoprotein inhibitior | - | 0.7460 | 74.60% |
| P-glycoprotein substrate | + | 0.5535 | 55.35% |
| CYP3A4 substrate | + | 0.7249 | 72.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3948 | 39.48% |
| CYP3A4 inhibition | - | 0.9028 | 90.28% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.9126 | 91.26% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.9383 | 93.83% |
| CYP2C8 inhibition | - | 0.7785 | 77.85% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.7204 | 72.04% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4783 | 47.83% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5411 | 54.11% |
| skin sensitisation | - | 0.8562 | 85.62% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5415 | 54.15% |
| Acute Oral Toxicity (c) | III | 0.5295 | 52.95% |
| Estrogen receptor binding | + | 0.7415 | 74.15% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | + | 0.6476 | 64.76% |
| Aromatase binding | + | 0.6788 | 67.88% |
| PPAR gamma | - | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.7778 | 77.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7005 | 70.05% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.97% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.86% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.16% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.30% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.88% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.50% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.13% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.35% | 86.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.66% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.88% | 98.95% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.58% | 96.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.55% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.86% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.75% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.34% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.06% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.00% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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