4''',6'''-didechloro-4'''-bromotiacumicin B
| Internal ID | 4edbe8d0-1e5d-4f10-918d-887b3d3942b9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2S,3R,4R,5R,6S)-6-[[(3Z,5Z,9Z,13Z,15Z)-12-[(2R,3S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-3-(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-6-ethyl-2,4-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H75BrO18/c1-13-31-23-35(56)38(53)39(57)37(31)49(63)68-43-30(9)66-50(44(64-12)40(43)58)65-24-33-17-15-16-18-34(55)27(6)22-32(14-2)42(28(7)21-26(5)19-20-36(29(8)54)67-48(33)62)70-51-45(69-47(61)25(3)4)41(59)46(60)52(10,11)71-51/h15-17,19,21-23,25,29-30,32,34,36,40-46,50-51,54-60H,13-14,18,20,24H2,1-12H3/b16-15-,26-19-,27-22-,28-21-,33-17-/t29?,30-,32?,34?,36?,40+,41+,42?,43-,44+,45-,46-,50-,51+/m0/s1 |
| InChI Key | KUTIYEZTVYZGIL-OBGOMDGGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H75BrO18 |
| Molecular Weight | 1068.00 g/mol |
| Exact Mass | 1066.41368 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8995 | 89.95% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6791 | 67.91% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8000 | 80.00% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9796 | 97.96% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | + | 0.8087 | 80.87% |
| CYP3A4 substrate | + | 0.7498 | 74.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8704 | 87.04% |
| CYP2C9 inhibition | - | 0.6141 | 61.41% |
| CYP2C19 inhibition | - | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.6970 | 69.70% |
| CYP2C8 inhibition | + | 0.8311 | 83.11% |
| CYP inhibitory promiscuity | - | 0.7095 | 70.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8877 | 88.77% |
| Carcinogenicity (trinary) | Non-required | 0.5287 | 52.87% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7708 | 77.08% |
| Micronuclear | - | 0.5608 | 56.08% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.7907 | 79.07% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8652 | 86.52% |
| Acute Oral Toxicity (c) | III | 0.6097 | 60.97% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | + | 0.7314 | 73.14% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.7945 | 79.45% |
| Aromatase binding | + | 0.5880 | 58.80% |
| PPAR gamma | + | 0.8178 | 81.78% |
| Honey bee toxicity | - | 0.6212 | 62.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 99.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.72% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.55% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.44% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.64% | 89.63% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.14% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.35% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.49% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.32% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.59% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.56% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.16% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.62% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.91% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.39% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.97% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.69% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.39% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.45% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.30% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.58% | 93.99% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.06% | 97.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.51% | 89.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.40% | 92.50% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.24% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.24% | 100.00% |
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 | 139586317 |
| LOTUS | LTS0045228 |
| wikiData | Q77503980 |