Microansamycin B
| Internal ID | bee18b53-79b2-419f-9efd-4dd4d6973ca7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (1R,4S,6S,8S,10R,17S)-17-hydroxy-8,10-dimethyl-5-oxa-12-azatetracyclo[8.6.1.04,6.013,17]heptadec-13-ene-9,11,15-trione |
| SMILES (Canonical) | CC1CC2C(O2)CCC3CC(=O)C=C4C3(C(C1=O)(C(=O)N4)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@@H](O2)CC[C@@H]3CC(=O)C=C4[C@]3([C@](C1=O)(C(=O)N4)C)O |
| InChI | InChI=1S/C17H21NO5/c1-8-5-12-11(23-12)4-3-9-6-10(19)7-13-17(9,22)16(2,14(8)20)15(21)18-13/h7-9,11-12,22H,3-6H2,1-2H3,(H,18,21)/t8-,9+,11-,12-,16+,17+/m0/s1 |
| InChI Key | NSJVBGMLBQMMIK-OXOMCRHWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H21NO5 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1R,4S,6S,8S,10R,17S)-17-hydroxy-8,10-dimethyl-5-oxa-12-azatetracyclo[8.6.1.04,6.013,17]heptadec-13-ene-9,11,15-trione |
| (1R,4S,6S,8S,10R,17S)-17-hydroxy-8,10-dimethyl-5-oxa-12-azatetracyclo(8.6.1.04,6.013,17)heptadec-13-ene-9,11,15-trione |
| RefChem:158520 |
| CHEBI:216887 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9042 | 90.42% |
| Caco-2 | + | 0.5998 | 59.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7513 | 75.13% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7930 | 79.30% |
| BSEP inhibitior | - | 0.8562 | 85.62% |
| P-glycoprotein inhibitior | - | 0.8804 | 88.04% |
| P-glycoprotein substrate | - | 0.5143 | 51.43% |
| CYP3A4 substrate | + | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.9585 | 95.85% |
| CYP2C9 inhibition | - | 0.8192 | 81.92% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.7764 | 77.64% |
| CYP2C8 inhibition | - | 0.7883 | 78.83% |
| CYP inhibitory promiscuity | - | 0.8795 | 87.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4831 | 48.31% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9917 | 99.17% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5879 | 58.79% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5964 | 59.64% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4645 | 46.45% |
| Acute Oral Toxicity (c) | III | 0.5181 | 51.81% |
| Estrogen receptor binding | + | 0.7452 | 74.52% |
| Androgen receptor binding | + | 0.6407 | 64.07% |
| Thyroid receptor binding | + | 0.5146 | 51.46% |
| Glucocorticoid receptor binding | + | 0.6416 | 64.16% |
| Aromatase binding | + | 0.5646 | 56.46% |
| PPAR gamma | - | 0.6283 | 62.83% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8250 | 82.50% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.48% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.04% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.72% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.32% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.22% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.49% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.67% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591125 |
| LOTUS | LTS0244701 |
| wikiData | Q105185085 |