6'''-Dechloro-6'''-bromotiacumicin B
| Internal ID | f224a70e-ff39-4d31-9d1f-b23c18307d14 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2S,3R,4R,5R,6S)-6-[[(3Z,5Z,9Z,13Z,15Z)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-(1-hydroxyethyl)-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3-bromo-5-chloro-2-ethyl-4,6-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H74BrClO18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t28?,29-,30?,33?,34?,40+,41-,42+,43?,44-,45+,46-,50+,51-/m0/s1 |
| InChI Key | UCQVANSEMSWHQZ-RQLJVINPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H74BrClO18 |
| Molecular Weight | 1102.50 g/mol |
| Exact Mass | 1100.37471 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9227 | 92.27% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6872 | 68.72% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.7947 | 79.47% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9805 | 98.05% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.8098 | 80.98% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8680 | 86.80% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.6882 | 68.82% |
| CYP2D6 inhibition | - | 0.8822 | 88.22% |
| CYP1A2 inhibition | - | 0.6988 | 69.88% |
| CYP2C8 inhibition | + | 0.8447 | 84.47% |
| CYP inhibitory promiscuity | - | 0.6807 | 68.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8577 | 85.77% |
| Carcinogenicity (trinary) | Non-required | 0.5257 | 52.57% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.7480 | 74.80% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7400 | 74.00% |
| Micronuclear | - | 0.5808 | 58.08% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.7922 | 79.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7841 | 78.41% |
| Acute Oral Toxicity (c) | III | 0.6109 | 61.09% |
| Estrogen receptor binding | + | 0.8061 | 80.61% |
| Androgen receptor binding | + | 0.7488 | 74.88% |
| Thyroid receptor binding | + | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.5810 | 58.10% |
| PPAR gamma | + | 0.8160 | 81.60% |
| Honey bee toxicity | - | 0.6234 | 62.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 99.85% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.46% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.11% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.63% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.76% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.43% | 91.07% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.22% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.50% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.37% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.26% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.91% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.27% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.99% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.87% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.43% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.20% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.14% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.65% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.42% | 99.15% |
| CHEMBL240 | Q12809 | HERG | 84.29% | 89.76% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.02% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.70% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.53% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.30% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.06% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.88% | 89.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.86% | 92.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.06% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584058 |
| LOTUS | LTS0269921 |
| wikiData | Q77279038 |