(2R)-2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid
| Internal ID | 602dcbc9-9dc9-49c2-9308-df642449cf37 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (2R)-2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid |
| SMILES (Canonical) | CC1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)SCC(C(=O)O)NC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C\C=C(/C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)/C(=C/[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)C)/C)O)C)SC[C@@H](C(=O)O)NC(=O)C)\C |
| InChI | InChI=1S/C45H54N2O12S/c1-22-12-10-9-11-13-25(4)44(57)47-37-41(55)31-19-28(7)40(54)36(35(31)42(56)43(37)60-21-32(45(58)59)46-29(8)48)39(53)27(6)18-26(5)38(52)24(3)15-17-30(49)16-14-23(2)34(51)20-33(22)50/h9-15,17-19,22,24,26,30,32-33,38,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,32-,33-,38-/m0/s1 |
| InChI Key | YWGUQBLAJYVMGL-YNQAWJJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H54N2O12S |
| Molecular Weight | 847.00 g/mol |
| Exact Mass | 846.33974634 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| RefChem:164756 |
| 214482-80-1 |
| CHEBI:224384 |
| (2R)-2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulanyl]propanoic acid |
![2D Structure of (2R)-2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2c6c9f10-81d2-11ee-acd6-654140183fa2.jpg "2D Structure of (2R)-2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9438 | 94.38% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7282 | 72.82% |
| OATP2B1 inhibitior | + | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9333 | 93.33% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.8180 | 81.80% |
| CYP3A4 substrate | + | 0.7293 | 72.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.7494 | 74.94% |
| CYP2C9 inhibition | - | 0.7062 | 70.62% |
| CYP2C19 inhibition | - | 0.6660 | 66.60% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.6776 | 67.76% |
| CYP2C8 inhibition | + | 0.7534 | 75.34% |
| CYP inhibitory promiscuity | - | 0.7122 | 71.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5600 | 56.00% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | + | 0.5176 | 51.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3640 | 36.40% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6533 | 65.33% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.5929 | 59.29% |
| Estrogen receptor binding | + | 0.8209 | 82.09% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.7008 | 70.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 | 99.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.51% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.33% | 95.52% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.90% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.41% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.39% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.03% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.95% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.81% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.37% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.15% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.33% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.93% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.00% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.56% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.25% | 90.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.82% | 96.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.26% | 85.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.11% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.09% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.11% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.03% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21768224 |
| LOTUS | LTS0023477 |
| wikiData | Q105366531 |