(132S, 17S, 18S)-132-hydroxy-20-chloro-ethylpheophorbide a
| Internal ID | d838b769-d2a9-4303-af2c-3afb0e6f5959 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | methyl (3S,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H40N4O6/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)47-11-3)33(40-26)32-34-31(35(43)37(32,45)36(44)46-8)20(7)27(41-34)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,40,43,45H,1,10-13H2,2-8H3/t19-,23-,37-/m0/s1 |
| InChI Key | WYMUMUWSXFAWNX-OMGUFREESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H40N4O6 |
| Molecular Weight | 636.70 g/mol |
| Exact Mass | 636.29478501 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEBI:189278 |
| methyl (3S,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7808 | 78.08% |
| Caco-2 | - | 0.8488 | 84.88% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8093 | 80.93% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein substrate | + | 0.7037 | 70.37% |
| CYP3A4 substrate | + | 0.7194 | 71.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.9305 | 93.05% |
| CYP2C9 inhibition | - | 0.7210 | 72.10% |
| CYP2C19 inhibition | - | 0.7638 | 76.38% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | - | 0.6285 | 62.85% |
| CYP2C8 inhibition | + | 0.7737 | 77.37% |
| CYP inhibitory promiscuity | - | 0.8200 | 82.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4782 | 47.82% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.7117 | 71.17% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.6608 | 66.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5176 | 51.76% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8231 | 82.31% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8831 | 88.31% |
| Acute Oral Toxicity (c) | III | 0.5232 | 52.32% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.7740 | 77.40% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.7813 | 78.13% |
| Aromatase binding | + | 0.7632 | 76.32% |
| PPAR gamma | + | 0.7388 | 73.88% |
| Honey bee toxicity | - | 0.6918 | 69.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9476 | 94.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.52% | 89.63% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.31% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.16% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.83% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.99% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.87% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.46% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.34% | 97.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.31% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.11% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.89% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591692 |
| LOTUS | LTS0207795 |
| wikiData | Q105322430 |