3-[2-[(4-ethenyl-3-methyl-5-methylidene-1,2-dihydropyrrol-2-yl)methyl]-5-[[5-[(3-ethylidene-4-methyl-5-methylidenepyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1,2-dihydropyrrol-4-yl]propanoic acid
| Internal ID | 5d56ddb3-d598-46b2-9bdd-b7080eab2685 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | 3-[2-[(4-ethenyl-3-methyl-5-methylidene-1,2-dihydropyrrol-2-yl)methyl]-5-[[5-[(3-ethylidene-4-methyl-5-methylidenepyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1,2-dihydropyrrol-4-yl]propanoic acid |
| SMILES (Canonical) | CC=C1C(C(=C)NC1=CC2=C(C(=C(N2)C=C3C(=CC(N3)CC4C(=C(C(=C)N4)C=C)C)CCC(=O)O)CCC(=O)OC)C)C |
| SMILES (Isomeric) | CC=C1C(C(=C)NC1=CC2=C(C(=C(N2)C=C3C(=CC(N3)CC4C(=C(C(=C)N4)C=C)C)CCC(=O)O)CCC(=O)OC)C)C |
| InChI | InChI=1S/C35H44N4O4/c1-9-26-20(4)29(37-23(26)7)16-25-15-24(11-13-34(40)41)31(38-25)18-33-28(12-14-35(42)43-8)21(5)30(39-33)17-32-27(10-2)19(3)22(6)36-32/h9-10,15,17-19,25,29,36-39H,1,6-7,11-14,16H2,2-5,8H3,(H,40,41) |
| InChI Key | RTQCOOJFKDZRDG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H44N4O4 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.33625590 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(4-ethenyl-3-methyl-5-methylidene-1,2-dihydropyrrol-2-yl)methyl]-5-[[5-[(3-ethylidene-4-methyl-5-methylidenepyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1,2-dihydropyrrol-4-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fa318c40-84b0-11ee-bc4e-79d9ff66a332.jpg "2D Structure of 3-[2-[(4-ethenyl-3-methyl-5-methylidene-1,2-dihydropyrrol-2-yl)methyl]-5-[[5-[(3-ethylidene-4-methyl-5-methylidenepyrrolidin-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1,2-dihydropyrrol-4-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8824 | 88.24% |
| Caco-2 | - | 0.8626 | 86.26% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6837 | 68.37% |
| OATP2B1 inhibitior | + | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.7664 | 76.64% |
| OATP1B3 inhibitior | + | 0.8641 | 86.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9775 | 97.75% |
| P-glycoprotein inhibitior | + | 0.8378 | 83.78% |
| P-glycoprotein substrate | + | 0.7571 | 75.71% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.8798 | 87.98% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.7996 | 79.96% |
| CYP2D6 inhibition | - | 0.8354 | 83.54% |
| CYP1A2 inhibition | + | 0.5678 | 56.78% |
| CYP2C8 inhibition | + | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | - | 0.7614 | 76.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6508 | 65.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7089 | 70.89% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6102 | 61.02% |
| skin sensitisation | - | 0.8458 | 84.58% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9031 | 90.31% |
| Acute Oral Toxicity (c) | III | 0.5767 | 57.67% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.7901 | 79.01% |
| Thyroid receptor binding | + | 0.6213 | 62.13% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.7053 | 70.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9018 | 90.18% |
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 | 97.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.98% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.73% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.53% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.30% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.68% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.28% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.26% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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 | 163192449 |
| LOTUS | LTS0037411 |
| wikiData | Q105245334 |