Chlorophyll C
| Internal ID | 9e8c8ef7-3c69-4737-8075-2c0bec010533 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Porphyrins |
| IUPAC Name | (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H32N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,10-14,36,39,42H,1,9H2,2-7H3,(H,40,41)/b11-10+,22-12?,23-13?,24-12?,25-14?,26-13?,27-14?,32-30? |
| InChI Key | IDRSFQQKNDPHRS-WHWHIXRESA-N |
| Popularity | 74 references in papers |
| Molecular Formula | C35H32N4O5 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.23727013 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo(18.2.1.15,8.110,13.115,18.02,6)hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid |
| (E)-3-(16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)prop-2-enoic acid |
| RefChem:918492 |
| DTXSID3093941 |
| 1A9E276K41 |
| 11003-45-5 |
| Chlorophyllide c |
| SCHEMBL29506942 |
| SCHEMBL29506944 |
| CHEBI:169569 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.8320 | 83.20% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4742 | 47.42% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.7121 | 71.21% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | + | 0.7459 | 74.59% |
| P-glycoprotein substrate | + | 0.6731 | 67.31% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.7627 | 76.27% |
| CYP2C9 inhibition | - | 0.6083 | 60.83% |
| CYP2C19 inhibition | - | 0.6780 | 67.80% |
| CYP2D6 inhibition | - | 0.8109 | 81.09% |
| CYP1A2 inhibition | + | 0.6476 | 64.76% |
| CYP2C8 inhibition | + | 0.8973 | 89.73% |
| CYP inhibitory promiscuity | - | 0.5422 | 54.22% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4894 | 48.94% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8247 | 82.47% |
| Skin irritation | - | 0.8163 | 81.63% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3998 | 39.98% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5300 | 53.00% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8636 | 86.36% |
| Acute Oral Toxicity (c) | III | 0.5252 | 52.52% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.7314 | 73.14% |
| Thyroid receptor binding | + | 0.6580 | 65.80% |
| Glucocorticoid receptor binding | + | 0.6797 | 67.97% |
| Aromatase binding | + | 0.6584 | 65.84% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.44% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.19% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.07% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.08% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.96% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.20% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.23% | 97.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.95% | 86.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.87% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.76% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.11% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.81% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.15% | 91.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.82% | 96.90% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.26% | 93.67% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.95% | 95.71% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.33% | 93.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135926595 |
| LOTUS | LTS0263689 |
| wikiData | Q104394132 |