Purpurin 18 methyl ester
| Internal ID | c32f3af2-ffdf-4ffe-9242-4f115641a729 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins |
| IUPAC Name | methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H34N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(39)42-7)31(37-24)30-32-29(33(40)43-34(30)41)18(6)25(38-32)14-27-20(9-2)16(4)23(36-27)13-26(19)35-22/h8,12-14,17,21,37-38H,1,9-11H2,2-7H3/t17-,21-/m0/s1 |
| InChI Key | POPDQJMNXQQAII-UWJYYQICSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H34N4O5 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.25292020 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| SCHEMBL823302 |
| CHEMBL508330 |
| CYJMOKFTYFAWKO-UWJYYQICSA-N |
| HY-137474 |
| CS-0138879 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9229 | 92.29% |
| Caco-2 | - | 0.7993 | 79.93% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6246 | 62.46% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.7469 | 74.69% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9532 | 95.32% |
| P-glycoprotein inhibitior | + | 0.8495 | 84.95% |
| P-glycoprotein substrate | + | 0.5889 | 58.89% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.6044 | 60.44% |
| CYP2C9 inhibition | + | 0.5105 | 51.05% |
| CYP2C19 inhibition | - | 0.6317 | 63.17% |
| CYP2D6 inhibition | - | 0.8242 | 82.42% |
| CYP1A2 inhibition | + | 0.6307 | 63.07% |
| CYP2C8 inhibition | + | 0.7282 | 72.82% |
| CYP inhibitory promiscuity | + | 0.6998 | 69.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.7997 | 79.97% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7272 | 72.72% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8407 | 84.07% |
| Acute Oral Toxicity (c) | III | 0.5467 | 54.67% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.7836 | 78.36% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.7793 | 77.93% |
| Aromatase binding | + | 0.6800 | 68.00% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 | 99.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 92.82% | 85.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.37% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.98% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.88% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.87% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.81% | 81.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.10% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.05% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.28% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.71% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.57% | 91.49% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.32% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.89% | 96.21% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.88% | 97.21% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.43% | 97.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.06% | 94.80% |
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 | 135470466 |
| LOTUS | LTS0201376 |
| wikiData | Q104402165 |