Macrocidin B
| Internal ID | af58d349-d081-423e-a694-502a5006905b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (3S,6Z,8R,12S,14S)-7,9-dihydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),6,17(21),18-tetraene-5,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO6/c1-10-14(22)6-7-15-16(27-15)9-26-12-4-2-11(3-5-12)8-13-19(24)17(18(10)23)20(25)21-13/h2-5,10,13-16,22-23H,6-9H2,1H3,(H,21,25)/b18-17-/t10-,13+,14?,15+,16+/m1/s1 |
| InChI Key | VTJGYKOVEXOBKN-VAQVMYBHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H23NO6 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| RefChem:925139 |
| CHEBI:210523 |
| (3S,6Z,8R,12S,14S)-7,9-dihydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),6,17(21),18-tetraene-5,22-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.6291 | 62.91% |
| Blood Brain Barrier | - | 0.5129 | 51.29% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7853 | 78.53% |
| BSEP inhibitior | + | 0.6390 | 63.90% |
| P-glycoprotein inhibitior | - | 0.6057 | 60.57% |
| P-glycoprotein substrate | + | 0.5813 | 58.13% |
| CYP3A4 substrate | + | 0.5969 | 59.69% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8536 | 85.36% |
| CYP3A4 inhibition | - | 0.9533 | 95.33% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.7783 | 77.83% |
| CYP2C8 inhibition | - | 0.6651 | 66.51% |
| CYP inhibitory promiscuity | - | 0.9236 | 92.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5146 | 51.46% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9798 | 97.98% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4734 | 47.34% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6666 | 66.66% |
| Acute Oral Toxicity (c) | III | 0.5684 | 56.84% |
| Estrogen receptor binding | + | 0.6111 | 61.11% |
| Androgen receptor binding | + | 0.6651 | 66.51% |
| Thyroid receptor binding | - | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.6785 | 67.85% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.8449 | 84.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7963 | 79.63% |
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 | 97.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.24% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.92% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.44% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.21% | 90.08% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.99% | 92.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.79% | 92.88% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.47% | 92.78% |
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 | 139585809 |
| LOTUS | LTS0047884 |
| wikiData | Q77492244 |