Chlorophyllone a
| Internal ID | 136caae2-86e4-403e-bf32-ccc8c9ef4aa8 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | (20R,24S,26S)-7-ethenyl-12-ethyl-19,20-dihydroxy-6,11,26,27-tetramethyl-2,16,28,29-tetrazaheptacyclo[15.7.1.13,24.15,8.110,13.115,18.020,25]nonacosa-1(25),3,5(29),6,8,10(28),11,13,15(27),16,18-undecaen-21-one |
| SMILES (Canonical) | CCC1=C(C2=NC1=CC3=C(C4=C(C5(C(=O)CCC6C(C(=CC7=NC(=C2)C(=C7C)C=C)NC6=C5C4=N3)C)O)O)C)C |
| SMILES (Isomeric) | CCC1=C(C2=NC1=CC3=C(C4=C([C@]5(C(=O)CC[C@H]6[C@@H](C(=CC7=NC(=C2)C(=C7C)C=C)NC6=C5C4=N3)C)O)O)C)C |
| InChI | InChI=1S/C33H32N4O3/c1-7-18-14(3)21-11-23-16(5)20-9-10-27(38)33(40)29(30(20)36-23)31-28(32(33)39)17(6)24(37-31)13-26-19(8-2)15(4)22(35-26)12-25(18)34-21/h7,11-13,16,20,36,39-40H,1,8-10H2,2-6H3/t16-,20-,33+/m0/s1 |
| InChI Key | BSUBVJVWWWPFAA-VWZUUSKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H32N4O3 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.24744090 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL452205 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9334 | 93.34% |
| Caco-2 | - | 0.8203 | 82.03% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5563 | 55.63% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9410 | 94.10% |
| P-glycoprotein inhibitior | + | 0.6648 | 66.48% |
| P-glycoprotein substrate | + | 0.6014 | 60.14% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8244 | 82.44% |
| CYP3A4 inhibition | - | 0.8656 | 86.56% |
| CYP2C9 inhibition | - | 0.6444 | 64.44% |
| CYP2C19 inhibition | - | 0.6477 | 64.77% |
| CYP2D6 inhibition | - | 0.8500 | 85.00% |
| CYP1A2 inhibition | - | 0.5505 | 55.05% |
| CYP2C8 inhibition | + | 0.6678 | 66.78% |
| CYP inhibitory promiscuity | + | 0.5313 | 53.13% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5051 | 50.51% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6412 | 64.12% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6478 | 64.78% |
| skin sensitisation | - | 0.7847 | 78.47% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9038 | 90.38% |
| Acute Oral Toxicity (c) | III | 0.5144 | 51.44% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.7760 | 77.60% |
| Thyroid receptor binding | + | 0.6851 | 68.51% |
| Glucocorticoid receptor binding | + | 0.8061 | 80.61% |
| Aromatase binding | + | 0.7289 | 72.89% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.8095 | 80.95% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7044 | 70.44% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.94% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.59% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.45% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.90% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.93% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.82% | 97.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.67% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.59% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.15% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.80% | 89.34% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.34% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135470454 |
| LOTUS | LTS0195381 |
| wikiData | Q104402163 |