2-[21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaenyl]pyrrolidine-1-carboximidamide
| Internal ID | c4d4bfb2-4252-46e1-a092-4af19b573195 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | 2-[21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaenyl]pyrrolidine-1-carboximidamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H72N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-19,22,24,27,30,32-40,43,52-56,58-59H,7,9-11,13-14,20-21,23,25-26H2,1-6H3,(H3,48,49)(H,50,60) |
| InChI Key | PIZUDZCNPHHDQF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H72N4O9 |
| Molecular Weight | 837.10 g/mol |
| Exact Mass | 836.52992989 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 2-[21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaenyl]pyrrolidine-1-carboximidamide](https://plantaedb.com/storage/docs/compounds/2023/11/7bdb5430-844c-11ee-8a0b-5da2eac796aa.jpg "2D Structure of 2-[21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaenyl]pyrrolidine-1-carboximidamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9107 | 91.07% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5464 | 54.64% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9734 | 97.34% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8211 | 82.11% |
| CYP3A4 substrate | + | 0.7227 | 72.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.8619 | 86.19% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.7954 | 79.54% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | + | 0.7528 | 75.28% |
| CYP inhibitory promiscuity | - | 0.9319 | 93.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6990 | 69.90% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9263 | 92.63% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.5431 | 54.31% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.6630 | 66.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6817 | 68.17% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.40% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.66% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.99% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.54% | 96.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.82% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.14% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.09% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.26% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 88.14% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.25% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.67% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.48% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.44% | 95.93% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.10% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.81% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.50% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.53% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.91% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.64% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.61% | 96.47% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.20% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76171624 |
| LOTUS | LTS0095007 |
| wikiData | Q104194897 |