50-[4-(Dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylpentyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
| Internal ID | 8dc7ab3a-d1b7-4c96-9323-50adc7a1c6e3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 50-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylpentyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C72H131NO22/c1-40(2)19-16-21-50-33-43(5)62(85)36-52(75)23-18-26-57(80)45(7)56(79)24-15-14-20-42(4)67(87)47(9)63-38-64(94-71-70(90)66(73(12)13)68(88)49(11)93-71)48(10)72(91,95-63)39-65(86)92-44(6)28-29-53(76)34-51(74)22-17-25-58(81)46(8)59(82)31-27-41(3)61(84)37-55(78)35-54(77)30-32-60(83)69(50)89/h14-15,20,28-29,33,40-41,44-64,66-71,74-85,87-91H,16-19,21-27,30-32,34-39H2,1-13H3 |
| InChI Key | HNOXBWUDARWQCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H131NO22 |
| Molecular Weight | 1362.80 g/mol |
| Exact Mass | 1361.91627481 g/mol |
| Topological Polar Surface Area (TPSA) | 401.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 50-[4-(Dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylpentyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/505309a0-8689-11ee-a6b6-258c3f41a566.jpg "2D Structure of 50-[4-(Dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(4-methylpentyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7708 | 77.08% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5359 | 53.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8127 | 81.27% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | + | 0.8229 | 82.29% |
| CYP3A4 substrate | + | 0.7597 | 75.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8557 | 85.57% |
| CYP2C19 inhibition | - | 0.8512 | 85.12% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.8532 | 85.32% |
| CYP2C8 inhibition | + | 0.8105 | 81.05% |
| CYP inhibitory promiscuity | - | 0.9659 | 96.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5398 | 53.98% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7327 | 73.27% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7823 | 78.23% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7505 | 75.05% |
| Acute Oral Toxicity (c) | III | 0.6848 | 68.48% |
| Estrogen receptor binding | + | 0.7934 | 79.34% |
| Androgen receptor binding | + | 0.6994 | 69.94% |
| Thyroid receptor binding | + | 0.6799 | 67.99% |
| Glucocorticoid receptor binding | + | 0.8083 | 80.83% |
| Aromatase binding | + | 0.5998 | 59.98% |
| PPAR gamma | + | 0.8334 | 83.34% |
| Honey bee toxicity | - | 0.6208 | 62.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8714 | 87.14% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.66% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.68% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.53% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.31% | 96.61% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.04% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.76% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.72% | 96.38% |
| CHEMBL240 | Q12809 | HERG | 91.53% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.12% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.43% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.90% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.79% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.89% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.19% | 89.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.71% | 95.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.63% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.68% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.91% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.79% | 96.47% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.46% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.53% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.38% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.13% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.47% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.11% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.66% | 89.63% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.54% | 86.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.51% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.49% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.23% | 92.62% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.23% | 95.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.23% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75310645 |
| LOTUS | LTS0192941 |
| wikiData | Q104168033 |