3-Hydroxy-2-[[3-hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyl]oxymethyl]-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid
| Internal ID | f21058fd-07e3-43b1-813d-7fa5bc86778b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | 3-hydroxy-2-[[3-hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyl]oxymethyl]-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C70H100N6O19/c1-45(29-21-15-17-23-31-51-39-71-43-94-51)57(80)65(7,8)61(84)73-35-27-19-25-33-53(78)47(3)37-55(91-13)69(89)49(5)59(82)75(11)67(69,41-77)64(88)93-42-68(63(86)87)70(90,50(6)60(83)76(68)12)56(92-14)38-48(4)54(79)34-26-20-28-36-74-62(85)66(9,10)58(81)46(2)30-22-16-18-24-32-52-40-72-44-95-52/h15-30,33-34,39-40,43-44,47-50,53-58,77-81,89-90H,31-32,35-38,41-42H2,1-14H3,(H,73,84)(H,74,85)(H,86,87) |
| InChI Key | OMGKRUDZMBHLGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H100N6O19 |
| Molecular Weight | 1329.60 g/mol |
| Exact Mass | 1328.70432498 g/mol |
| Topological Polar Surface Area (TPSA) | 375.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-[[3-hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyl]oxymethyl]-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/71508a30-8581-11ee-82e2-c1ebde2342a0.jpg "2D Structure of 3-Hydroxy-2-[[3-hydroxy-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyl]oxymethyl]-3-[4-hydroxy-9-[[3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6760 | 67.60% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4248 | 42.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9571 | 95.71% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.8074 | 80.74% |
| CYP3A4 substrate | + | 0.7214 | 72.14% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | - | 0.9626 | 96.26% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.7765 | 77.65% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.8571 | 85.71% |
| CYP2C8 inhibition | + | 0.7175 | 71.75% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4764 | 47.64% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7638 | 76.38% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7336 | 73.36% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6698 | 66.98% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8153 | 81.53% |
| Acute Oral Toxicity (c) | III | 0.6029 | 60.29% |
| Estrogen receptor binding | - | 0.4852 | 48.52% |
| Androgen receptor binding | + | 0.7713 | 77.13% |
| Thyroid receptor binding | + | 0.7822 | 78.22% |
| Glucocorticoid receptor binding | + | 0.8267 | 82.67% |
| Aromatase binding | + | 0.7144 | 71.44% |
| PPAR gamma | + | 0.8237 | 82.37% |
| Honey bee toxicity | - | 0.6629 | 66.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7652 | 76.52% |
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 | 98.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.73% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.82% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.51% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.72% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.76% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.42% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.26% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 88.13% | 97.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.06% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.89% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.68% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.32% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.04% | 94.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.77% | 96.25% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.44% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.31% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.12% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.96% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.26% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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 | 162816254 |
| LOTUS | LTS0238339 |
| wikiData | Q104193510 |