Cephalimysin A
| Internal ID | d2b13035-f28f-4401-99e6-747b24c1a988 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (5S,8R,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| SMILES (Canonical) | CCC=CCCC1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C |
| SMILES (Isomeric) | CC/C=C/CCC1=C(C(=O)[C@@]2(O1)[C@H]([C@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C |
| InChI | InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h5-9,11-12,19,26H,4,10,13H2,1-3H3,(H,23,27)/b6-5+/t19-,21-,22+/m1/s1 |
| InChI Key | DOQXBDAURVMBOF-QMOITNCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO6 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (5S,8R,9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| (5S,8R,9R)-8-benzoyl-2-((E)-hex-3-enyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro(4.4)non-2-ene-4,6-dione |
| (9R)-8-benzoyl-2-((E)-hex-3-enyl)-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro(4.4)non-2-ene-4,6-dione |
| (9R)-8-benzoyl-2-[(E)-hex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| RefChem:124384 |
| SCHEMBL24925963 |
| CHEBI:203264 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8773 | 87.73% |
| Caco-2 | - | 0.6525 | 65.25% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.6489 | 64.89% |
| P-glycoprotein inhibitior | + | 0.7026 | 70.26% |
| P-glycoprotein substrate | - | 0.6343 | 63.43% |
| CYP3A4 substrate | + | 0.5911 | 59.11% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.7575 | 75.75% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.8251 | 82.51% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | + | 0.6758 | 67.58% |
| CYP inhibitory promiscuity | - | 0.8734 | 87.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3854 | 38.54% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | + | 0.6228 | 62.28% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8632 | 86.32% |
| Acute Oral Toxicity (c) | III | 0.5607 | 56.07% |
| Estrogen receptor binding | + | 0.5266 | 52.66% |
| Androgen receptor binding | + | 0.6074 | 60.74% |
| Thyroid receptor binding | - | 0.5436 | 54.36% |
| Glucocorticoid receptor binding | + | 0.6389 | 63.89% |
| Aromatase binding | - | 0.4903 | 49.03% |
| PPAR gamma | + | 0.6628 | 66.28% |
| Honey bee toxicity | - | 0.8680 | 86.80% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8287 | 82.87% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.23% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.97% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.05% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.03% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.51% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.52% | 96.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.35% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.96% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.84% | 98.75% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.64% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23624816 |
| LOTUS | LTS0036875 |
| wikiData | Q77376519 |