Bbm-928 B
| Internal ID | f259a55c-b2a2-4e10-8dde-6679a1a73b7d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-17-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC=NN2C1C(=O)NCC(=O)N(CC(=O)N(C(C(=O)OCC(C(=O)N3C(C(CC=N3)O)C(=O)NCC(=O)N(CC(=O)N(C(C(=O)OCC(C2=O)NC(=O)C4=C(C=C5C=C(C=CC5=N4)OC)O)C(C)(C)O)C)C)NC(=O)C6=C(C=C7C=C(C=CC7=N6)OC)O)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC=NN2[C@@H]1C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3[C@@H]([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C2=O)NC(=O)C4=C(C=C5C=C(C=CC5=N4)OC)O)C(C)(C)O)C)C)NC(=O)C6=C(C=C7C=C(C=CC7=N6)OC)O)C(C)(C)O)C)C |
| InChI | InChI=1S/C62H76N14O23/c1-30(77)99-42-17-19-66-76-50(42)56(88)64-25-44(82)72(7)27-46(84)74(9)51(61(2,3)93)59(91)97-28-37(69-53(85)47-40(79)22-31-20-33(95-10)12-14-35(31)67-47)57(89)75-49(39(78)16-18-65-75)55(87)63-24-43(81)71(6)26-45(83)73(8)52(62(4,5)94)60(92)98-29-38(58(76)90)70-54(86)48-41(80)23-32-21-34(96-11)13-15-36(32)68-48/h12-15,18-23,37-39,42,49-52,78-80,93-94H,16-17,24-29H2,1-11H3,(H,63,87)(H,64,88)(H,69,85)(H,70,86)/t37-,38-,39+,42+,49+,50+,51-,52-/m1/s1 |
| InChI Key | HIWMCVYLBVFQQN-VBOHDVKSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H76N14O23 |
| Molecular Weight | 1385.30 g/mol |
| Exact Mass | 1384.52077473 g/mol |
| Topological Polar Surface Area (TPSA) | 487.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -3.98 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| BBM-928B |
| Antibiotic bbm 928C, 2-acetate |
| 76149-24-1 |
| BBM 928B |
| [(3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-17-yl] acetate |
| ((3R,7S,16S,17S,23R,27S,36S,37S)-37-hydroxy-3,23-bis((3-hydroxy-6-methoxyquinoline-2-carbonyl)amino)-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo(34.4.0.016,21)tetraconta-19,39-dien-17-yl) acetate |
| RefChem:116762 |
| Luzopeptin b |
| Antibiotic BBM 928B |
| Luzopeptin C, 2-acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6525 | 65.25% |
| Caco-2 | - | 0.8602 | 86.02% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5972 | 59.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9516 | 95.16% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8352 | 83.52% |
| CYP3A4 substrate | + | 0.7390 | 73.90% |
| CYP2C9 substrate | - | 0.8013 | 80.13% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.6229 | 62.29% |
| CYP2C9 inhibition | - | 0.6960 | 69.60% |
| CYP2C19 inhibition | - | 0.7329 | 73.29% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | - | 0.7810 | 78.10% |
| CYP2C8 inhibition | + | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.8680 | 86.80% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7044 | 70.44% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5775 | 57.75% |
| skin sensitisation | - | 0.8367 | 83.67% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5214 | 52.14% |
| Acute Oral Toxicity (c) | III | 0.6008 | 60.08% |
| Estrogen receptor binding | - | 0.5236 | 52.36% |
| Androgen receptor binding | + | 0.7842 | 78.42% |
| Thyroid receptor binding | + | 0.8151 | 81.51% |
| Glucocorticoid receptor binding | + | 0.8326 | 83.26% |
| Aromatase binding | + | 0.7890 | 78.90% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.6380 | 63.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8803 | 88.03% |
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 | 99.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.75% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 94.39% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.20% | 96.77% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.03% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.31% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.15% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.07% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.77% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.72% | 90.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.95% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.15% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.06% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.74% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.31% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.12% | 93.10% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.79% | 96.39% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.71% | 95.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.60% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.34% | 97.36% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.89% | 93.99% |
| CHEMBL4531 | P17931 | Galectin-3 | 82.70% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
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 | 16130667 |
| LOTUS | LTS0084494 |
| wikiData | Q105029072 |