Chicamycin B
| Internal ID | f089ea6c-8208-4f4a-8310-8df4894dd84f |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines > Pyrrolo[2,1-c][1,4]benzodiazepines |
| IUPAC Name | (6aS,8S)-3,8-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O4/c1-19-12-3-9-10(4-11(12)17)14-5-7-2-8(16)6-15(7)13(9)18/h3-5,7-8,16-17H,2,6H2,1H3/t7-,8-/m0/s1 |
| InChI Key | JEWCIEJYMIAHBW-YUMQZZPRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H14N2O4 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 82.40 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 89675-39-8 |
| (6aS,8S)-3,8-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| DTXSID80237852 |
| 5H-Pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 1,2,3,11a-tetrahydro-2,8-dihydroxy-7-methoxy-, (2S-trans)- |
| 1,2,3,11a-tetrahydro-2,8-dihydroxy-7-methoxy-5H-pyrrolo(2,1-c)(1,4)-benzodiazepin-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9520 | 95.20% |
| Caco-2 | + | 0.8161 | 81.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6610 | 66.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5965 | 59.65% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | + | 0.5601 | 56.01% |
| CYP3A4 substrate | + | 0.5640 | 56.40% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.7780 | 77.80% |
| CYP3A4 inhibition | - | 0.6746 | 67.46% |
| CYP2C9 inhibition | - | 0.7997 | 79.97% |
| CYP2C19 inhibition | - | 0.7086 | 70.86% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | + | 0.5276 | 52.76% |
| CYP2C8 inhibition | - | 0.8755 | 87.55% |
| CYP inhibitory promiscuity | - | 0.8070 | 80.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6475 | 64.75% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7374 | 73.74% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6220 | 62.20% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6171 | 61.71% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.5301 | 53.01% |
| Androgen receptor binding | - | 0.6181 | 61.81% |
| Thyroid receptor binding | + | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | + | 0.6380 | 63.80% |
| Aromatase binding | + | 0.5808 | 58.08% |
| PPAR gamma | - | 0.6914 | 69.14% |
| Honey bee toxicity | - | 0.8108 | 81.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5866 | 58.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.17% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.81% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.62% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.64% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.06% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.35% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.29% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.46% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.37% | 98.75% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.26% | 95.53% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.11% | 97.21% |
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 | 146067 |
| LOTUS | LTS0266877 |
| wikiData | Q83120097 |