(3R,4Z,6Z,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1S,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide
| Internal ID | 3787ac3f-4a69-4904-aa3e-d8e227696a20 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,4Z,6Z,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1S,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide |
| SMILES (Canonical) | CC1C(=O)N(C2(C1(C(CC(C)C(C=CC=CCNC(=O)C(C)(C)C(C(=CC=CC=CCC3=CN=CO3)C)O)O)OC)O)C(OC2=O)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)N([C@]2([C@@]1([C@H](C[C@@H](C)[C@H](/C=C/C=C/CNC(=O)C(C)(C)[C@@H](/C(=C\C=C/C=C/CC3=CN=CO3)/C)O)O)OC)O)[C@@H](OC2=O)C)C |
| InChI | InChI=1S/C36H51N3O9/c1-23(16-12-9-10-13-17-27-21-37-22-47-27)30(41)34(5,6)32(43)38-19-15-11-14-18-28(40)24(2)20-29(46-8)36(45)25(3)31(42)39(7)35(36)26(4)48-33(35)44/h9-16,18,21-22,24-26,28-30,40-41,45H,17,19-20H2,1-8H3,(H,38,43)/b12-9-,13-10+,15-11+,18-14+,23-16-/t24-,25+,26+,28+,29+,30-,35-,36-/m1/s1 |
| InChI Key | CTNVFWQLXPTQNQ-VWLOSQRYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H51N3O9 |
| Molecular Weight | 669.80 g/mol |
| Exact Mass | 669.36253021 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (3R,4Z,6Z,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1S,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/05deb960-874a-11ee-b8c7-01419461d4a0.jpg "2D Structure of (3R,4Z,6Z,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(1S,4S,7R,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8500 | 85.00% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.3562 | 35.62% |
| OATP2B1 inhibitior | + | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8060 | 80.60% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.7704 | 77.04% |
| P-glycoprotein substrate | + | 0.8137 | 81.37% |
| CYP3A4 substrate | + | 0.7141 | 71.41% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.9583 | 95.83% |
| CYP2C9 inhibition | - | 0.8242 | 82.42% |
| CYP2C19 inhibition | - | 0.7773 | 77.73% |
| CYP2D6 inhibition | - | 0.9087 | 90.87% |
| CYP1A2 inhibition | - | 0.7978 | 79.78% |
| CYP2C8 inhibition | + | 0.6367 | 63.67% |
| CYP inhibitory promiscuity | - | 0.9315 | 93.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4914 | 49.14% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9197 | 91.97% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7275 | 72.75% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6648 | 66.48% |
| skin sensitisation | - | 0.8377 | 83.77% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | III | 0.5700 | 57.00% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.7129 | 71.29% |
| Thyroid receptor binding | + | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | + | 0.6996 | 69.96% |
| Aromatase binding | + | 0.5743 | 57.43% |
| PPAR gamma | + | 0.7366 | 73.66% |
| Honey bee toxicity | - | 0.6485 | 64.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6656 | 66.56% |
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 | 98.14% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.65% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.52% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.34% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.64% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.91% | 94.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.58% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.15% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.14% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.05% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.66% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.81% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.68% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.93% | 96.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.67% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.66% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.48% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.31% | 97.50% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 80.72% | 94.40% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.72% | 98.33% |
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 | 11802588 |
| LOTUS | LTS0120044 |
| wikiData | Q104969948 |