[(5S,6R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
| Internal ID | 6a752820-0f23-42d0-9470-2125de652101 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(5S,6R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC1C[C@H]2[C@H](C(C(C1)N2C)O)O |
| InChI | InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10?,11+,12?/m0/s1 |
| InChI Key | YZFJTFVPCWEPND-VDWITIIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21NO4 |
| Molecular Weight | 255.31 g/mol |
| Exact Mass | 255.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(5S,6R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/5s6r-67-dihydroxy-8-methyl-8-azabicyclo321octan-3-yl-e-2-methylbut-2-enoate.jpg "2D Structure of [(5S,6R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7595 | 75.95% |
| Caco-2 | + | 0.6727 | 67.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5245 | 52.45% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8544 | 85.44% |
| P-glycoprotein inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein substrate | - | 0.8797 | 87.97% |
| CYP3A4 substrate | + | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7658 | 76.58% |
| CYP3A4 inhibition | - | 0.9838 | 98.38% |
| CYP2C9 inhibition | - | 0.8741 | 87.41% |
| CYP2C19 inhibition | - | 0.8552 | 85.52% |
| CYP2D6 inhibition | - | 0.8451 | 84.51% |
| CYP1A2 inhibition | - | 0.8165 | 81.65% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9207 | 92.07% |
| Carcinogenicity (trinary) | Non-required | 0.5977 | 59.77% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5111 | 51.11% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8657 | 86.57% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4809 | 48.09% |
| Acute Oral Toxicity (c) | III | 0.5411 | 54.11% |
| Estrogen receptor binding | - | 0.8560 | 85.60% |
| Androgen receptor binding | - | 0.7438 | 74.38% |
| Thyroid receptor binding | - | 0.5909 | 59.09% |
| Glucocorticoid receptor binding | - | 0.7904 | 79.04% |
| Aromatase binding | - | 0.7774 | 77.74% |
| PPAR gamma | - | 0.7229 | 72.29% |
| Honey bee toxicity | - | 0.7286 | 72.86% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7855 | 78.55% |
| Fish aquatic toxicity | - | 0.4060 | 40.60% |
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 | 98.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.99% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.30% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.68% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.59% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.45% | 95.69% |
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