Aminoglycoside 66-40C
| Internal ID | 6481edf2-c730-4200-aec2-ec2217491218 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 6,14,20,28-tetraamino-5,19-bis[[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,15.03,8.017,22]triaconta-9,11,23,25-tetraene-4,18-diol |
| SMILES (Canonical) | CC1(COC(C(C1NC)O)OC2C(CC3C(C2O)OC4C(CC=C(O4)C=NC5CC(C(C(C5OC6C(CC=C(O6)C=N3)N)O)OC7C(C(C(CO7)(C)O)NC)O)N)N)N)O |
| SMILES (Isomeric) | CC1(COC(C(C1NC)O)OC2C(CC3C(C2O)OC4C(CC=C(O4)C=NC5CC(C(C(C5OC6C(CC=C(O6)C=N3)N)O)OC7C(C(C(CO7)(C)O)NC)O)N)N)N)O |
| InChI | InChI=1S/C38H64N8O14/c1-37(51)13-53-35(25(49)31(37)43-3)57-27-19(41)9-21-29(23(27)47)59-33-17(39)7-5-16(55-33)12-46-22-10-20(42)28(58-36-26(50)32(44-4)38(2,52)14-54-36)24(48)30(22)60-34-18(40)8-6-15(56-34)11-45-21/h5-6,11-12,17-36,43-44,47-52H,7-10,13-14,39-42H2,1-4H3 |
| InChI Key | OKDBJIDCKFMJCC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H64N8O14 |
| Molecular Weight | 857.00 g/mol |
| Exact Mass | 856.45419875 g/mol |
| Topological Polar Surface Area (TPSA) | 348.00 Ų |
| XlogP | -7.30 |
| Atomic LogP (AlogP) | -5.37 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 6 |
| 60870-21-5 |
| 6,14,20,28-tetraamino-5,19-bis[[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,15.03,8.017,22]triaconta-9,11,23,25-tetraene-4,18-diol |
| OKDBJIDCKFMJCC-UHFFFAOYSA-N |
| beta-L-Arabinopyranoside, 2,7,14,19-tetraamino-2,3,4,4a,7,8,12a,13,14,15,16,16a,18,19,20,24a-hexadecahydro-4,16-dihydroxy-6,10:18,22-diepoxy-1H,6H-dibenzo(b,l)(1,11,4,14)dioxadiazacycloeicosine-3,15-diylbis(3-deoxy-4-C-methyl-3-(methylamino)-, (2R-(2R*,3S*,4R*,4aR*,6S*,7R*,12aS*,14R*,15S*,16R*,16aR*,18S*,19R*,24aS*))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9030 | 90.30% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.7459 | 74.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8567 | 85.67% |
| P-glycoprotein inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein substrate | - | 0.6569 | 65.69% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.9847 | 98.47% |
| CYP2C9 inhibition | - | 0.8495 | 84.95% |
| CYP2C19 inhibition | - | 0.8380 | 83.80% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.8262 | 82.62% |
| CYP2C8 inhibition | + | 0.5734 | 57.34% |
| CYP inhibitory promiscuity | - | 0.9217 | 92.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5019 | 50.19% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7340 | 73.40% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5945 | 59.45% |
| skin sensitisation | - | 0.7962 | 79.62% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5458 | 54.58% |
| Acute Oral Toxicity (c) | III | 0.6405 | 64.05% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.7248 | 72.48% |
| Thyroid receptor binding | + | 0.5573 | 55.73% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.7501 | 75.01% |
| Honey bee toxicity | - | 0.7527 | 75.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7885 | 78.85% |
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 | 96.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.43% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.06% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.69% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.96% | 90.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.88% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.37% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.53% | 94.73% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.12% | 98.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 191574 |
| LOTUS | LTS0162636 |
| wikiData | Q105193478 |