[(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
| Internal ID | 03887d3f-8246-45c7-9cc8-8f62e12b3b4e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H65NO13/c1-23(2)41-28(7)33(48)22-44(58-41,57-37(50)18-17-36(49)45-38-31(46)15-16-32(38)47)30(9)40(52)29(8)42-34(54-10)14-12-13-24(3)19-26(5)39(51)27(6)20-25(4)21-35(55-11)43(53)56-42/h12-14,17-18,20-21,23,26-30,33-34,39-42,46,48,51-52H,15-16,19,22H2,1-11H3,(H,45,49)/b14-12+,18-17+,24-13+,25-20+,35-21+/t26-,27+,28+,29-,30-,33-,34-,39+,40+,41-,42?,44-/m0/s1 |
| InChI Key | VQEWUOAWZLINPO-TWUHEXEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H65NO13 |
| Molecular Weight | 816.00 g/mol |
| Exact Mass | 815.44559113 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d9ba90f0-8462-11ee-8e89-31c13d87b2a6.jpg "2D Structure of [(2R,4S,5R,6S)-4-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4E,6E,9S,10R,11R,12E,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-2-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5698 | 56.98% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6263 | 62.63% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.7585 | 75.85% |
| P-glycoprotein substrate | + | 0.7918 | 79.18% |
| CYP3A4 substrate | + | 0.7338 | 73.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.8300 | 83.00% |
| CYP2C9 inhibition | - | 0.7721 | 77.21% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8808 | 88.08% |
| CYP2C8 inhibition | + | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | - | 0.8912 | 89.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5934 | 59.34% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.7405 | 74.05% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3718 | 37.18% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5102 | 51.02% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.5779 | 57.79% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.6961 | 69.61% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.8191 | 81.91% |
| Aromatase binding | + | 0.6810 | 68.10% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.6314 | 63.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6467 | 64.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.46% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.01% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.01% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.33% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.05% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.44% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.13% | 93.40% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.97% | 95.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.96% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.46% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.15% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.82% | 88.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.28% | 97.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.21% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.19% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.32% | 98.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.94% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.73% | 97.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.39% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.39% | 95.50% |
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 | 163193868 |
| LOTUS | LTS0056639 |
| wikiData | Q105291208 |