10-Deoxymethymycin
| Internal ID | bbd3ef8c-0dc4-461a-9774-6e7324354b48 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3R,4S,5S,7R,9E,11R,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 |
| InChI Key | DZGHWPQKGWXOHD-NHLONWFASA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C25H43NO6 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.30903809 g/mol |
| Topological Polar Surface Area (TPSA) | 85.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Antibiotic YC 17 |
| YC-17 |
| 11091-33-1 |
| CHEBI:29706 |
| (3R,4S,5S,7R,9E,11R,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| (3R,4S,5S,7R,9E,11R,12R)-4-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| RefChem:1057217 |
| 36826-66-1 |
| CHEMBL326421 |
| orb3024345 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8963 | 89.63% |
| Caco-2 | - | 0.6526 | 65.26% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4059 | 40.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6101 | 61.01% |
| P-glycoprotein inhibitior | - | 0.4517 | 45.17% |
| P-glycoprotein substrate | + | 0.5702 | 57.02% |
| CYP3A4 substrate | + | 0.6565 | 65.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.6636 | 66.36% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.8714 | 87.14% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.8663 | 86.63% |
| CYP2C8 inhibition | - | 0.9070 | 90.70% |
| CYP inhibitory promiscuity | - | 0.9585 | 95.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5305 | 53.05% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.7865 | 78.65% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5377 | 53.77% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6718 | 67.18% |
| Acute Oral Toxicity (c) | III | 0.7105 | 71.05% |
| Estrogen receptor binding | + | 0.7468 | 74.68% |
| Androgen receptor binding | - | 0.6005 | 60.05% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | - | 0.5328 | 53.28% |
| Aromatase binding | - | 0.5599 | 55.99% |
| PPAR gamma | + | 0.6089 | 60.89% |
| Honey bee toxicity | - | 0.6451 | 64.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.3990 | 39.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.40% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.48% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.34% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.54% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.93% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.51% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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 | 5282032 |
| LOTUS | LTS0177570 |
| wikiData | Q27110232 |