Angucyclinone
| Internal ID | da38e917-bf51-4b72-8825-42d5571c626f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methyl-1-phenylbenzo[cd]indol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H21NO3/c1-16-13-17-11-12-22(29)25-24(17)21(14-16)27(18-7-4-3-5-8-18)26(25)19-9-6-10-23(30-2)20(19)15-28/h3-14,28H,15H2,1-2H3 |
| InChI Key | UQPMSQOXCBIZLA-UHFFFAOYSA-N |
| Popularity | 57 references in papers |
| Molecular Formula | C26H21NO3 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8145 | 81.45% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | + | 0.7056 | 70.56% |
| P-glycoprotein substrate | - | 0.6252 | 62.52% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | + | 0.5608 | 56.08% |
| CYP2C9 inhibition | + | 0.5848 | 58.48% |
| CYP2C19 inhibition | + | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.6889 | 68.89% |
| CYP1A2 inhibition | + | 0.8710 | 87.10% |
| CYP2C8 inhibition | + | 0.6887 | 68.87% |
| CYP inhibitory promiscuity | + | 0.9111 | 91.11% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4081 | 40.81% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8118 | 81.18% |
| Skin irritation | - | 0.8425 | 84.25% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4560 | 45.60% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5338 | 53.38% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | III | 0.6958 | 69.58% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | + | 0.6616 | 66.16% |
| Thyroid receptor binding | + | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | + | 0.8516 | 85.16% |
| Aromatase binding | + | 0.7344 | 73.44% |
| PPAR gamma | + | 0.8331 | 83.31% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9247 | 92.47% |
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 | 98.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.61% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.97% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.66% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.69% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.49% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.44% | 93.99% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.75% | 96.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.27% | 96.95% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.45% | 96.47% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.94% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.04% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.80% | 80.78% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.76% | 93.31% |
| CHEMBL5028 | O14672 | ADAM10 | 80.40% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.22% | 95.17% |
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 | 146683184 |
| LOTUS | LTS0051908 |
| wikiData | Q105277385 |