Bhimamycin C
| Internal ID | a6878af5-97bc-4fe1-b32a-a5809e8c7202 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-hydroxy-1-(1-hydroxyethyl)-2-(2-hydroxyethyl)-3-methylbenzo[f]isoindole-4,9-dione |
| SMILES (Canonical) | CC1=C2C(=C(N1CCO)C(C)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| SMILES (Isomeric) | CC1=C2C(=C(N1CCO)C(C)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| InChI | InChI=1S/C17H17NO5/c1-8-12-14(15(9(2)20)18(8)6-7-19)16(22)10-4-3-5-11(21)13(10)17(12)23/h3-5,9,19-21H,6-7H2,1-2H3 |
| InChI Key | WGAKVTSJKNRLKE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H17NO5 |
| Molecular Weight | 315.32 g/mol |
| Exact Mass | 315.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 99.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | + | 0.6138 | 61.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6049 | 60.49% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein substrate | - | 0.5730 | 57.30% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.5987 | 59.87% |
| CYP2C9 inhibition | - | 0.8292 | 82.92% |
| CYP2C19 inhibition | - | 0.7314 | 73.14% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.5870 | 58.70% |
| CYP2C8 inhibition | - | 0.9007 | 90.07% |
| CYP inhibitory promiscuity | - | 0.5648 | 56.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5486 | 54.86% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8823 | 88.23% |
| Skin irritation | - | 0.8208 | 82.08% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7118 | 71.18% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7035 | 70.35% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5793 | 57.93% |
| Acute Oral Toxicity (c) | III | 0.7090 | 70.90% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | - | 0.6774 | 67.74% |
| Thyroid receptor binding | - | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.7648 | 76.48% |
| Aromatase binding | + | 0.5322 | 53.22% |
| PPAR gamma | + | 0.6981 | 69.81% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4558 | 45.58% |
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 | 99.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.62% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.29% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.56% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.50% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.33% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.75% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.19% | 91.49% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.84% | 96.37% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.03% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.99% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.98% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.23% | 85.14% |
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 | 11438437 |
| LOTUS | LTS0213704 |
| wikiData | Q77520650 |