3-[31-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione
| Internal ID | ac6a032c-45f8-47b3-8fb4-46def584a365 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 3-[31-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(CC(CC(C(C=C(C)C(=O)C(C)C=C(C)C(C(C)C(CCCC(C(C)C(C(C)CCC(CC(CC=C(C)C(=C2C(=O)C(=CC(C)C)N(C2=O)C)O)O)O)O)O)O)O)O)O)O)C(C)CCC(CC(CCC(C)C(C(C)C(C(C)C)O)O)O)O)O)N)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(CC(CC(C(C=C(C)C(=O)C(C)C=C(C)C(C(C)C(CCCC(C(C)C(C(C)CCC(CC(CC=C(C)C(=C2C(=O)C(=CC(C)C)N(C2=O)C)O)O)O)O)O)O)O)O)O)O)C(C)CCC(CC(CCC(C)C(C(C)C(C(C)C)O)O)O)O)O)N)O |
| InChI | InChI=1S/C71H126N2O21/c1-35(2)28-53-68(90)59(70(92)73(53)16)66(88)40(8)23-27-51(77)32-49(75)25-21-38(6)63(85)44(12)54(79)18-17-19-55(80)45(13)65(87)42(10)29-41(9)62(84)43(11)30-56(81)57(82)33-52(78)34-58(94-71-69(91)60(72)67(89)47(15)93-71)37(5)20-24-48(74)31-50(76)26-22-39(7)64(86)46(14)61(83)36(3)4/h23,28-30,35-39,41,44-52,54-58,60-61,63-65,67,69,71,74-83,85-89,91H,17-22,24-27,31-34,72H2,1-16H3 |
| InChI Key | WCDOBTPUEHJQDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C71H126N2O21 |
| Molecular Weight | 1343.80 g/mol |
| Exact Mass | 1342.88530903 g/mol |
| Topological Polar Surface Area (TPSA) | 423.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 43 |
| There are no found synonyms. |
![2D Structure of 3-[31-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0d5d84b0-8145-11ee-82cc-439e6111ff0d.jpg "2D Structure of 3-[31-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7940 | 79.40% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5383 | 53.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8214 | 82.14% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | + | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | + | 0.7410 | 74.10% |
| P-glycoprotein substrate | + | 0.8279 | 82.79% |
| CYP3A4 substrate | + | 0.7352 | 73.52% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.7324 | 73.24% |
| CYP2C9 inhibition | - | 0.8291 | 82.91% |
| CYP2C19 inhibition | - | 0.8313 | 83.13% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8439 | 84.39% |
| CYP2C8 inhibition | + | 0.7584 | 75.84% |
| CYP inhibitory promiscuity | - | 0.9400 | 94.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7624 | 76.24% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5748 | 57.48% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7241 | 72.41% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.6378 | 63.78% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.6590 | 65.90% |
| PPAR gamma | + | 0.8189 | 81.89% |
| Honey bee toxicity | - | 0.6473 | 64.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8373 | 83.73% |
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 | 99.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.97% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.72% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.96% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.28% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.05% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.76% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.83% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.95% | 95.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.90% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.62% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.53% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.18% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.31% | 94.66% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.22% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.02% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.83% | 98.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.13% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.45% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.45% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76178989 |
| LOTUS | LTS0057773 |
| wikiData | Q104200083 |