Batzelladine C
| Internal ID | 792307fa-749a-4177-ac6d-17af548b682c |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines |
| IUPAC Name | 4-(diaminomethylideneamino)butyl (6R,10S)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate |
| SMILES (Canonical) | CCCCCCCC1CC2CCC3=C(C(N=C(N23)N1)CCCCC)C(=O)OCCCCN=C(N)N |
| SMILES (Isomeric) | CCCCCCC[C@H]1CC2CCC3=C([C@H](N=C(N23)N1)CCCCC)C(=O)OCCCCN=C(N)N |
| InChI | InChI=1S/C27H48N6O2/c1-3-5-7-8-10-13-20-19-21-15-16-23-24(25(34)35-18-12-11-17-30-26(28)29)22(14-9-6-4-2)32-27(31-20)33(21)23/h20-22H,3-19H2,1-2H3,(H,31,32)(H4,28,29,30)/t20-,21?,22+/m0/s1 |
| InChI Key | JHUNDPSWNACCLC-JAFNVKOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48N6O2 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.38387480 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| 161503-24-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.7431 | 74.31% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5495 | 54.95% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7797 | 77.97% |
| P-glycoprotein inhibitior | - | 0.4505 | 45.05% |
| P-glycoprotein substrate | + | 0.7417 | 74.17% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7545 | 75.45% |
| CYP2C9 inhibition | - | 0.6811 | 68.11% |
| CYP2C19 inhibition | - | 0.6840 | 68.40% |
| CYP2D6 inhibition | - | 0.7528 | 75.28% |
| CYP1A2 inhibition | - | 0.6625 | 66.25% |
| CYP2C8 inhibition | + | 0.6400 | 64.00% |
| CYP inhibitory promiscuity | - | 0.7266 | 72.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5581 | 55.81% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7533 | 75.33% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5497 | 54.97% |
| skin sensitisation | - | 0.8241 | 82.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5788 | 57.88% |
| Estrogen receptor binding | + | 0.5496 | 54.96% |
| Androgen receptor binding | + | 0.7478 | 74.78% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.5818 | 58.18% |
| Aromatase binding | + | 0.6681 | 66.81% |
| PPAR gamma | + | 0.5871 | 58.71% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7258 | 72.58% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.76% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.75% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.92% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.76% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.68% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.21% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.00% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.62% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.48% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.68% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.27% | 92.86% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.26% | 93.67% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.82% | 80.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.20% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.63% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.45% | 89.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.79% | 87.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.00% | 89.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.13% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.98% | 96.00% |
| CHEMBL204 | P00734 | Thrombin | 80.95% | 96.01% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.75% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124081059 |
| LOTUS | LTS0035293 |
| wikiData | Q105128351 |