18-Deoxy-18-dihydrospiramycin
| Internal ID | 1f778b16-082e-4798-b4d2-448668b18e3d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (5S,6S,7S,9R,11Z,13Z,16R)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-4-hydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one |
| SMILES (Canonical) | CCC1CC(C(C=CC=CCC(OC(=O)CC(C(C1OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)OC)O)C)OC4CCC(C(O4)C)N(C)C)C |
| SMILES (Isomeric) | CC[C@H]1C[C@H](C(/C=C\C=C/C[C@H](OC(=O)CC([C@@H]([C@H]1OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)OC)O)C)OC4CCC(C(O4)C)N(C)C)C |
| InChI | InChI=1S/C43H76N2O13/c1-13-29-21-24(2)32(56-34-20-19-30(44(8)9)26(4)53-34)18-16-14-15-17-25(3)52-33(47)22-31(46)40(51-12)39(29)58-42-37(48)36(45(10)11)38(27(5)55-42)57-35-23-43(7,50)41(49)28(6)54-35/h14-16,18,24-32,34-42,46,48-50H,13,17,19-23H2,1-12H3/b15-14-,18-16-/t24-,25-,26?,27?,28?,29+,30?,31?,32?,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 |
| InChI Key | KHMFVGCYAPJHTA-IKLRWBPDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H76N2O13 |
| Molecular Weight | 829.10 g/mol |
| Exact Mass | 828.53474048 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7110 | 71.10% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.5090 | 50.90% |
| OATP2B1 inhibitior | - | 0.8690 | 86.90% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9308 | 93.08% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.7729 | 77.29% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.8465 | 84.65% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.8910 | 89.10% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.9329 | 93.29% |
| CYP2C8 inhibition | + | 0.5576 | 55.76% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5683 | 56.83% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.7608 | 76.08% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7233 | 72.33% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6535 | 65.35% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8740 | 87.40% |
| Acute Oral Toxicity (c) | III | 0.5582 | 55.82% |
| Estrogen receptor binding | - | 0.5791 | 57.91% |
| Androgen receptor binding | + | 0.6645 | 66.45% |
| Thyroid receptor binding | + | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | - | 0.6674 | 66.74% |
| PPAR gamma | + | 0.7569 | 75.69% |
| Honey bee toxicity | - | 0.5289 | 52.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6976 | 69.76% |
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 | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 91.65% | 91.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.92% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.49% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.07% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.51% | 93.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.42% | 86.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.73% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.51% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.28% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.82% | 92.62% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.64% | 95.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.53% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.31% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.03% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587184 |
| LOTUS | LTS0106130 |
| wikiData | Q77559788 |