Antibiotic A 204A, 6,27-dimethoxy-, (1'S)-
| Internal ID | e8bd4b2f-8d6a-40bd-95d1-343b7f85d690 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2R)-2-[(2S,3S,4R,5R,6S)-6-[[(2R,3R,4R,6R,7R,9S)-2-[(5S)-5-[(2R,5R)-5-[(3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethyloxan-2-yl]propaneperoxoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H80O15/c1-23-20-24(2)46(10,49)60-40(23)35-15-14-33(55-35)34-16-18-38(56-34)45(9)43(53-13)29(7)47(62-45)28(6)37(52-12)22-31(59-47)21-36-25(3)41(26(4)42(57-36)27(5)44(48)61-50)58-39-19-17-32(51-11)30(8)54-39/h23-43,49-50H,14-22H2,1-13H3/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38?,39+,40?,41+,42-,43+,45+,46-,47?/m0/s1 |
| InChI Key | WWIQNJAWIWZDGY-CPCSCANYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C47H80O15 |
| Molecular Weight | 885.10 g/mol |
| Exact Mass | 884.54972184 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| Antibiotic A 204A, 6,27-dimethoxy-, (1'S)- |
| SCHEMBL29352567 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8928 | 89.28% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7361 | 73.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.8367 | 83.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7843 | 78.43% |
| P-glycoprotein inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein substrate | + | 0.7592 | 75.92% |
| CYP3A4 substrate | + | 0.7321 | 73.21% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.8795 | 87.95% |
| CYP2C9 inhibition | - | 0.8145 | 81.45% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.8549 | 85.49% |
| CYP2C8 inhibition | + | 0.7335 | 73.35% |
| CYP inhibitory promiscuity | - | 0.9102 | 91.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6076 | 60.76% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.6825 | 68.25% |
| Skin corrosion | - | 0.9002 | 90.02% |
| Ames mutagenesis | - | 0.5108 | 51.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | I | 0.7830 | 78.30% |
| Estrogen receptor binding | + | 0.7300 | 73.00% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | - | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | + | 0.6366 | 63.66% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.6522 | 65.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9204 | 92.04% |
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 | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.96% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.00% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.38% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.32% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.82% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.74% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.89% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.67% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.93% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.91% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.66% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.54% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.74% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.22% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.84% | 95.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.83% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.82% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.41% | 95.50% |
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 | 163099 |
| LOTUS | LTS0030097 |
| wikiData | Q105381021 |