Ochrindole C
| Internal ID | f8cb830f-f524-407b-9e3b-389b7b596a33 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3,6-bis(1H-indol-3-yl)-4-methoxy-5-(3-methylbut-2-enyl)benzene-1,2-diol |
| SMILES (Canonical) | CC(=CCC1=C(C(=C(C(=C1OC)C2=CNC3=CC=CC=C32)O)O)C4=CNC5=CC=CC=C54)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=C(C(=C1OC)C2=CNC3=CC=CC=C32)O)O)C4=CNC5=CC=CC=C54)C |
| InChI | InChI=1S/C28H26N2O3/c1-16(2)12-13-19-24(20-14-29-22-10-6-4-8-17(20)22)26(31)27(32)25(28(19)33-3)21-15-30-23-11-7-5-9-18(21)23/h4-12,14-15,29-32H,13H2,1-3H3 |
| InChI Key | SAKHMTSOQDRICH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H26N2O3 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL512518 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5218 | 52.18% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5478 | 54.78% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.7812 | 78.12% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9677 | 96.77% |
| P-glycoprotein inhibitior | + | 0.8266 | 82.66% |
| P-glycoprotein substrate | - | 0.7516 | 75.16% |
| CYP3A4 substrate | + | 0.5865 | 58.65% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | + | 0.3817 | 38.17% |
| CYP3A4 inhibition | + | 0.6652 | 66.52% |
| CYP2C9 inhibition | + | 0.7325 | 73.25% |
| CYP2C19 inhibition | + | 0.8010 | 80.10% |
| CYP2D6 inhibition | - | 0.5626 | 56.26% |
| CYP1A2 inhibition | + | 0.8411 | 84.11% |
| CYP2C8 inhibition | + | 0.5255 | 52.55% |
| CYP inhibitory promiscuity | + | 0.9632 | 96.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9308 | 93.08% |
| Carcinogenicity (trinary) | Non-required | 0.4729 | 47.29% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.6997 | 69.97% |
| Skin irritation | - | 0.8074 | 80.74% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8298 | 82.98% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9107 | 91.07% |
| Acute Oral Toxicity (c) | III | 0.5600 | 56.00% |
| Estrogen receptor binding | + | 0.8535 | 85.35% |
| Androgen receptor binding | + | 0.6270 | 62.70% |
| Thyroid receptor binding | + | 0.7356 | 73.56% |
| Glucocorticoid receptor binding | + | 0.8064 | 80.64% |
| Aromatase binding | + | 0.6505 | 65.05% |
| PPAR gamma | + | 0.7557 | 75.57% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 | 99.52% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.10% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 93.19% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 88.52% | 98.21% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.12% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.77% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.85% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.44% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.71% | 96.39% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 80.32% | 94.70% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.31% | 81.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10048768 |
| LOTUS | LTS0163415 |
| wikiData | Q77498463 |