5-Chlorobohemamine C
| Internal ID | e69c4b01-4b72-4cc7-b100-f6d9d4f1350a |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | N-[(5S,6S,7S,8S)-6-chloro-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide |
| SMILES (Canonical) | CC1C(C(C2(N1C(=CC2=O)NC(=O)C=C(C)C)C)O)Cl |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@]2(N1C(=CC2=O)NC(=O)C=C(C)C)C)O)Cl |
| InChI | InChI=1S/C14H19ClN2O3/c1-7(2)5-11(19)16-10-6-9(18)14(4)13(20)12(15)8(3)17(10)14/h5-6,8,12-13,20H,1-4H3,(H,16,19)/t8-,12-,13+,14+/m0/s1 |
| InChI Key | XSOZVHIZNODJTJ-VGSLSFOHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19ClN2O3 |
| Molecular Weight | 298.76 g/mol |
| Exact Mass | 298.1084202 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| N-[(5S,6S,7S,8S)-6-chloro-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide |
| N-((5S,6S,7S,8S)-6-chloro-7-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbut-2-enamide |
| RefChem:102376 |
| 917378-34-8 |
| CHEMBL463998 |
| CHEBI:200441 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.7602 | 76.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6510 | 65.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4552 | 45.52% |
| P-glycoprotein inhibitior | - | 0.9014 | 90.14% |
| P-glycoprotein substrate | - | 0.6491 | 64.91% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.9713 | 97.13% |
| CYP2C9 inhibition | - | 0.6331 | 63.31% |
| CYP2C19 inhibition | - | 0.6448 | 64.48% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.6502 | 65.02% |
| CYP2C8 inhibition | - | 0.9035 | 90.35% |
| CYP inhibitory promiscuity | - | 0.6861 | 68.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7338 | 73.38% |
| Carcinogenicity (trinary) | Non-required | 0.4532 | 45.32% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6962 | 69.62% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7479 | 74.79% |
| Acute Oral Toxicity (c) | III | 0.5142 | 51.42% |
| Estrogen receptor binding | + | 0.7020 | 70.20% |
| Androgen receptor binding | + | 0.6503 | 65.03% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5365 | 53.65% |
| PPAR gamma | + | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.7010 | 70.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8112 | 81.12% |
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 | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.16% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.88% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.52% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.04% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11994943 |
| LOTUS | LTS0219127 |
| wikiData | Q77278779 |