Petromurin C
| Internal ID | b3ac56c5-6c0d-4d59-9dda-0645d170e039 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1H-indol-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H24N2O5/c1-30-23-21(17-12-27-19-8-6-5-7-15(17)19)24(31-2)26(33-4)22(25(23)32-3)18-13-28-20-10-9-14(29)11-16(18)20/h5-13,27-29H,1-4H3 |
| InChI Key | QJQIGLORIRGXRI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H24N2O5 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 194608-29-2 |
| 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1H-indol-5-ol |
| 3-(4-(1H-Indol-3-yl)-2,3,5,6-tetramethoxyphenyl)-1H-indol-5-ol |
| HY-N10221 |
| AKOS040754918 |
| CS-0078006 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.5463 | 54.63% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6605 | 66.05% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8527 | 85.27% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9452 | 94.52% |
| P-glycoprotein inhibitior | + | 0.7911 | 79.11% |
| P-glycoprotein substrate | - | 0.7534 | 75.34% |
| CYP3A4 substrate | + | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.4145 | 41.45% |
| CYP3A4 inhibition | + | 0.6289 | 62.89% |
| CYP2C9 inhibition | + | 0.5125 | 51.25% |
| CYP2C19 inhibition | + | 0.7267 | 72.67% |
| CYP2D6 inhibition | - | 0.5120 | 51.20% |
| CYP1A2 inhibition | + | 0.8282 | 82.82% |
| CYP2C8 inhibition | + | 0.7547 | 75.47% |
| CYP inhibitory promiscuity | + | 0.9064 | 90.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Non-required | 0.3706 | 37.06% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.6094 | 60.94% |
| Skin irritation | - | 0.8595 | 85.95% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6674 | 66.74% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9249 | 92.49% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7894 | 78.94% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.8907 | 89.07% |
| Androgen receptor binding | + | 0.8037 | 80.37% |
| Thyroid receptor binding | + | 0.8154 | 81.54% |
| Glucocorticoid receptor binding | + | 0.8039 | 80.39% |
| Aromatase binding | + | 0.7213 | 72.13% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7072 | 70.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.02% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.14% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.47% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.23% | 94.62% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.13% | 93.24% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.12% | 91.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.26% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.66% | 94.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 87.03% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.63% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.59% | 93.99% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.88% | 89.44% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 83.86% | 94.70% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.18% | 98.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.75% | 85.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.50% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85743767 |
| LOTUS | LTS0245435 |
| wikiData | Q104195897 |