Bistellettadine A
| Internal ID | 987c4cc3-e4d1-435d-bfd1-be1305cee143 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (2E,4E)-N-[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]-5-[(1R,2S)-2-[(E)-3-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]-2-methyl-3-oxoprop-1-enyl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52N12O2/c1-20-11-13-30(4,12-9-10-21(2)24(43)41-28(35)39-16-7-5-14-37-26(31)32)23(18-20)19-22(3)25(44)42-29(36)40-17-8-6-15-38-27(33)34/h9-10,12,18-19,23H,5-8,11,13-17H2,1-4H3,(H4,31,32,37)(H4,33,34,38)(H3,35,39,41,43)(H3,36,40,42,44)/b12-9+,21-10+,22-19+/t23-,30-/m0/s1 |
| InChI Key | GJLJUAOHBZWEOI-YTUCPFNOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H52N12O2 |
| Molecular Weight | 612.80 g/mol |
| Exact Mass | 612.43361895 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| (2E,4E)-N-[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]-5-[(1R,2S)-2-[(E)-3-[[N'-[4-(diaminomethylideneamino)butyl]carbamimidoyl]amino]-2-methyl-3-oxoprop-1-enyl]-1,4-dimethylcyclohex-3-en-1-yl]-2-methylpenta-2,4-dienamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | - | 0.8495 | 84.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7083 | 70.83% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | + | 0.7997 | 79.97% |
| P-glycoprotein substrate | + | 0.5403 | 54.03% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.6817 | 68.17% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.5755 | 57.55% |
| CYP2D6 inhibition | - | 0.8406 | 84.06% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | - | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6012 | 60.12% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6439 | 64.39% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5875 | 58.75% |
| Acute Oral Toxicity (c) | III | 0.5942 | 59.42% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | + | 0.5910 | 59.10% |
| Thyroid receptor binding | + | 0.6420 | 64.20% |
| Glucocorticoid receptor binding | + | 0.7089 | 70.89% |
| Aromatase binding | + | 0.6846 | 68.46% |
| PPAR gamma | + | 0.6945 | 69.45% |
| Honey bee toxicity | - | 0.7975 | 79.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9165 | 91.65% |
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 | 99.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.00% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.56% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 82.74% | 96.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.64% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.43% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.39% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.39% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10461420 |
| LOTUS | LTS0123000 |
| wikiData | Q105009468 |