6'''-dechloro-6'''-bromoclostomicin D
| Internal ID | 3f74ab24-a56d-40d6-94c7-9045e4ec98fe |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2S,3R,4R,5R,6S)-6-[[(3Z,5Z,9Z,13Z,15Z)-18-acetyl-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-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/C52H72BrClO18/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/h15-17,19,21-22,24,29-30,33-34,40-46,50-51,56-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t29-,30?,33?,34?,40+,41-,42+,43?,44-,45+,46-,50+,51-/m0/s1 |
| InChI Key | GDTGDKDQJKUHSR-IIIWMYODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H72BrClO18 |
| Molecular Weight | 1100.50 g/mol |
| Exact Mass | 1098.35906 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| [(2S,3R,4R,5R,6S)-6-[[(3Z,5Z,9Z,13Z,15Z)-18-acetyl-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-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 |
| ((2S,3R,4R,5R,6S)-6-(((3Z,5Z,9Z,13Z,15Z)-18-acetyl-12-((2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl)oxy-11-ethyl-8-hydroxy-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 |
| RefChem:103608 |
| CHEBI:227157 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9135 | 91.35% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6855 | 68.55% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.7937 | 79.37% |
| OATP1B3 inhibitior | + | 0.9033 | 90.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9788 | 97.88% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | + | 0.8066 | 80.66% |
| CYP3A4 substrate | + | 0.7581 | 75.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.8121 | 81.21% |
| CYP2C9 inhibition | - | 0.6458 | 64.58% |
| CYP2C19 inhibition | - | 0.6513 | 65.13% |
| CYP2D6 inhibition | - | 0.8736 | 87.36% |
| CYP1A2 inhibition | - | 0.6955 | 69.55% |
| CYP2C8 inhibition | + | 0.8569 | 85.69% |
| CYP inhibitory promiscuity | - | 0.6168 | 61.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8477 | 84.77% |
| Carcinogenicity (trinary) | Non-required | 0.5025 | 50.25% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.7411 | 74.11% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7560 | 75.60% |
| Micronuclear | - | 0.5808 | 58.08% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7791 | 77.91% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.6260 | 62.60% |
| Estrogen receptor binding | + | 0.8101 | 81.01% |
| Androgen receptor binding | + | 0.7556 | 75.56% |
| Thyroid receptor binding | + | 0.6652 | 66.52% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.6134 | 61.34% |
| PPAR gamma | + | 0.8137 | 81.37% |
| Honey bee toxicity | - | 0.6204 | 62.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.74% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.04% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.03% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.40% | 91.07% |
| CHEMBL204 | P00734 | Thrombin | 93.51% | 96.01% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.26% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.30% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 91.16% | 89.76% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.03% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.64% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.11% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.97% | 97.36% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.91% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.95% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.58% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.05% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.97% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.50% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.31% | 97.14% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.98% | 89.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.93% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.21% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.14% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.75% | 93.99% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.53% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586722 |
| LOTUS | LTS0207743 |
| wikiData | Q77513075 |