Aurantimycin B
| Internal ID | 934db8ea-bfd1-4d2c-ba91-41c47ef9bc4b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacos-26-en-16-yl]-2-hydroxy-2-[(2S,5S,6S)-2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide |
| SMILES (Canonical) | CC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCC=NN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)COC)O)C)C(C)C)O)O)CC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](CC[C@](O1)([C@@](C)(C(=O)N[C@H]2[C@@H](OC(=O)[C@H](N(C(=O)[C@@H]3CCC=NN3C(=O)CNC(=O)[C@@H](N(C(=O)[C@H]4CCCNN4C2=O)O)COC)O)C)C(C)C)O)O)CC(C)C |
| InChI | InChI=1S/C38H62N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h15,20-27,29-30,41,54-57H,9-14,16-19H2,1-8H3,(H,39,48)(H,42,53)/t22-,23+,24+,25+,26-,27+,29+,30+,37-,38+/m1/s1 |
| InChI Key | HLRDKYXEOKTOGL-WNXSUJFDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H62N8O14 |
| Molecular Weight | 854.90 g/mol |
| Exact Mass | 854.43854868 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.22 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| Aurantimycin B |
| CHEMBL1989833 |
| NSC-682345 |
| NCI60_029452 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7763 | 77.63% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4603 | 46.03% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8314 | 83.14% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7163 | 71.63% |
| P-glycoprotein inhibitior | + | 0.7507 | 75.07% |
| P-glycoprotein substrate | + | 0.9343 | 93.43% |
| CYP3A4 substrate | + | 0.7380 | 73.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.8285 | 82.85% |
| CYP2C9 inhibition | - | 0.7556 | 75.56% |
| CYP2C19 inhibition | - | 0.7761 | 77.61% |
| CYP2D6 inhibition | - | 0.8741 | 87.41% |
| CYP1A2 inhibition | - | 0.8395 | 83.95% |
| CYP2C8 inhibition | + | 0.7949 | 79.49% |
| CYP inhibitory promiscuity | - | 0.9851 | 98.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5039 | 50.39% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4933 | 49.33% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8169 | 81.69% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5834 | 58.34% |
| Acute Oral Toxicity (c) | III | 0.5902 | 59.02% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.7660 | 76.60% |
| Thyroid receptor binding | + | 0.6161 | 61.61% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | + | 0.6135 | 61.35% |
| PPAR gamma | + | 0.7907 | 79.07% |
| Honey bee toxicity | - | 0.6626 | 66.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6918 | 69.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 97.10% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.91% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.68% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 92.08% | 98.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.73% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.52% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.17% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.58% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.26% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.23% | 96.90% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.93% | 97.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.60% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.05% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.38% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.16% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.96% | 95.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.32% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.06% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.86% | 94.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.47% | 96.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.96% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.92% | 93.65% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.81% | 94.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.44% | 98.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.17% | 92.78% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.11% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 387979 |
| LOTUS | LTS0014528 |
| wikiData | Q105109800 |