Pheophorbide b ethyl ester
| Internal ID | ebad93c1-20ec-4d69-959b-6187ca9304c4 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | methyl (3S,12Z,21R,22R)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H38N4O6/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)47-10-3)34(40-25)32-33(37(45)46-7)36(44)31-19(6)26(41-35(31)32)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,33,40,42H,1,9-12H2,2-7H3/b23-16-,25-13?,26-14?,27-15?,34-32?/t18-,22-,33+/m1/s1 |
| InChI Key | HRWAXJYIQMALSL-NNPAASQDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H38N4O6 |
| Molecular Weight | 634.70 g/mol |
| Exact Mass | 634.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9409 | 94.09% |
| Caco-2 | - | 0.8292 | 82.92% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.8220 | 82.20% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9858 | 98.58% |
| P-glycoprotein inhibitior | + | 0.8121 | 81.21% |
| P-glycoprotein substrate | + | 0.7045 | 70.45% |
| CYP3A4 substrate | + | 0.7311 | 73.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.6889 | 68.89% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.8699 | 86.99% |
| CYP1A2 inhibition | - | 0.5105 | 51.05% |
| CYP2C8 inhibition | + | 0.7027 | 70.27% |
| CYP inhibitory promiscuity | - | 0.8062 | 80.62% |
| UGT catelyzed | - | 0.5841 | 58.41% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5234 | 52.34% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7430 | 74.30% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5808 | 58.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6929 | 69.29% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6557 | 65.57% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5984 | 59.84% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7847 | 78.47% |
| Thyroid receptor binding | + | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | + | 0.7816 | 78.16% |
| Aromatase binding | + | 0.6957 | 69.57% |
| PPAR gamma | + | 0.7310 | 73.10% |
| Honey bee toxicity | - | 0.6825 | 68.25% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.19% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.94% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.56% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.84% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.41% | 95.71% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.85% | 89.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.39% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.64% | 85.30% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.28% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.28% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.31% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.82% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.57% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.00% | 97.25% |
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 | 139075334 |
| LOTUS | LTS0193306 |
| wikiData | Q104392396 |