Bbm-928 A
| Internal ID | 3491ab19-205c-4255-ac7b-5cdade3b5881 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(3R,7S,16S,17S,23R,27S,36S,37S)-37-acetyloxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H78N14O24/c1-31(79)101-43-17-19-67-77-51(43)57(89)65-25-45(83)73(7)27-47(85)75(9)54(64(5,6)96)62(94)100-30-40(72-56(88)50-42(82)24-34-22-36(98-12)14-16-38(34)70-50)60(92)78-52(44(18-20-68-78)102-32(2)80)58(90)66-26-46(84)74(8)28-48(86)76(10)53(63(3,4)95)61(93)99-29-39(59(77)91)71-55(87)49-41(81)23-33-21-35(97-11)13-15-37(33)69-49/h13-16,19-24,39-40,43-44,51-54,81-82,95-96H,17-18,25-30H2,1-12H3,(H,65,89)(H,66,90)(H,71,87)(H,72,88)/t39-,40-,43+,44+,51+,52+,53-,54-/m1/s1 |
| InChI Key | QMZVWFQMMLKHLS-LPQVFZKKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C64H78N14O24 |
| Molecular Weight | 1427.40 g/mol |
| Exact Mass | 1426.53133941 g/mol |
| Topological Polar Surface Area (TPSA) | 493.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -3.41 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| 75580-37-9 |
| Bbm-928 A |
| Diacetyl-luzopeptin C |
| [(3R,7S,16S,17S,23R,27S,36S,37S)-37-acetyloxy-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 |
| Luzopeptin C, 2,7-diacetate |
| BBM-928A |
| Antibiotic BBM 928C, 2,7-diacetate |
| [37-Acetyloxy-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 |
| Antibiotic BBM 928A |
| BRN 5725577 |
| 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 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5972 | 59.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9587 | 95.87% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8267 | 82.67% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 0.6041 | 60.41% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| 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 | + | 0.7701 | 77.01% |
| CYP inhibitory promiscuity | - | 0.8680 | 86.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7043 | 70.43% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6150 | 61.50% |
| skin sensitisation | - | 0.8367 | 83.67% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5205 | 52.05% |
| Acute Oral Toxicity (c) | III | 0.6008 | 60.08% |
| Estrogen receptor binding | - | 0.5303 | 53.03% |
| Androgen receptor binding | + | 0.7836 | 78.36% |
| Thyroid receptor binding | + | 0.8077 | 80.77% |
| Glucocorticoid receptor binding | + | 0.8350 | 83.50% |
| Aromatase binding | + | 0.8022 | 80.22% |
| PPAR gamma | + | 0.8077 | 80.77% |
| Honey bee toxicity | - | 0.6482 | 64.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 98.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.97% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.25% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 94.30% | 91.03% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 93.67% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.56% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.23% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.90% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.63% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.56% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.24% | 93.65% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.22% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 86.63% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.52% | 96.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.29% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 83.81% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.82% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.77% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.74% | 81.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.04% | 92.67% |
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 | 16129740 |
| LOTUS | LTS0205092 |
| wikiData | Q105224279 |