16-[5-(Dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-5,15,17,19,20-pentahydroxy-6'-(2-hydroxybutyl)-6,14,18,20,29-pentamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
| Internal ID | 7a5e5587-818a-4856-bd3d-ef9f73dc2a38 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 16-[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-5,15,17,19,20-pentahydroxy-6'-(2-hydroxybutyl)-6,14,18,20,29-pentamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one |
| SMILES (Canonical) | CCC(CC1CCCC2(O1)CC3C(C(O2)CC4C(CC(C(O4)O)C)C=CCCCC(C(C(C(C(C(C(C=CC(=O)O3)(C)O)O)C)O)OC5CC(C(C(O5)C)N(C)C)O)O)C)C)O |
| SMILES (Isomeric) | CCC(CC1CCCC2(O1)CC3C(C(O2)CC4C(CC(C(O4)O)C)C=CCCCC(C(C(C(C(C(C(C=CC(=O)O3)(C)O)O)C)O)OC5CC(C(C(O5)C)N(C)C)O)O)C)C)O |
| InChI | InChI=1S/C47H81NO14/c1-10-32(49)22-33-17-14-19-47(61-33)25-37-28(4)35(62-47)24-36-31(21-27(3)45(55)59-36)16-13-11-12-15-26(2)41(52)43(60-39-23-34(50)40(48(8)9)30(6)57-39)42(53)29(5)44(54)46(7,56)20-18-38(51)58-37/h13,16,18,20,26-37,39-45,49-50,52-56H,10-12,14-15,17,19,21-25H2,1-9H3 |
| InChI Key | LFLPRACEAAMLQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H81NO14 |
| Molecular Weight | 884.10 g/mol |
| Exact Mass | 883.56570626 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 16-[5-(Dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-5,15,17,19,20-pentahydroxy-6'-(2-hydroxybutyl)-6,14,18,20,29-pentamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/e29f1440-8815-11ee-ab30-e55a53ec2c53.jpg "2D Structure of 16-[5-(Dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-5,15,17,19,20-pentahydroxy-6'-(2-hydroxybutyl)-6,14,18,20,29-pentamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5329 | 53.29% |
| Caco-2 | - | 0.8731 | 87.31% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4260 | 42.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | + | 0.7472 | 74.72% |
| P-glycoprotein substrate | + | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.7449 | 74.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.7861 | 78.61% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | - | 0.8556 | 85.56% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.8945 | 89.45% |
| CYP2C8 inhibition | + | 0.7287 | 72.87% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.7348 | 73.48% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7117 | 71.17% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6149 | 61.49% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9104 | 91.04% |
| Acute Oral Toxicity (c) | III | 0.6722 | 67.22% |
| Estrogen receptor binding | + | 0.7956 | 79.56% |
| Androgen receptor binding | + | 0.6847 | 68.47% |
| Thyroid receptor binding | - | 0.4881 | 48.81% |
| Glucocorticoid receptor binding | + | 0.7249 | 72.49% |
| Aromatase binding | + | 0.5606 | 56.06% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.6431 | 64.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5632 | 56.32% |
| Fish aquatic toxicity | + | 0.8784 | 87.84% |
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 | 97.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.10% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.51% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.02% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.82% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.58% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.51% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.82% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.94% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.86% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.77% | 96.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.37% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.15% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.76% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.59% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.98% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.00% | 92.62% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.99% | 96.37% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.29% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.01% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.92% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.06% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.73% | 93.04% |
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 | 85221057 |
| LOTUS | LTS0203328 |
| wikiData | Q105151072 |