methyl (2R,4S)-5-amino-4-hydroxy-2-[[(2S)-3-[2-[[(2R,3R,6R,8E,10E,14S)-3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienoyl]amino]prop-2-enoylamino]-2-methylpropanoyl]amino]-5-oxopentanoate
| Internal ID | 50a6cda5-f22a-4130-9f47-cad0595d3e64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | methyl (2R,4S)-5-amino-4-hydroxy-2-[[(2S)-3-[2-[[(2R,3R,6R,8E,10E,14S)-3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienoyl]amino]prop-2-enoylamino]-2-methylpropanoyl]amino]-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H62N4O9/c1-9-10-11-12-14-23(2)15-13-16-24(3)17-19-30(42)25(4)18-20-31(43)27(6)35(47)40-28(7)36(48)39-22-26(5)34(46)41-29(37(49)50-8)21-32(44)33(38)45/h16-17,19,23,25-27,29,31-32,43-44H,7,9-15,18,20-22H2,1-6,8H3,(H2,38,45)(H,39,48)(H,40,47)(H,41,46)/b19-17+,24-16+/t23-,25+,26-,27+,29+,31+,32-/m0/s1 |
| InChI Key | ZTZIEGYSNYKERE-AXOFBPDISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H62N4O9 |
| Molecular Weight | 706.90 g/mol |
| Exact Mass | 706.45167957 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of methyl (2R,4S)-5-amino-4-hydroxy-2-[[(2S)-3-[2-[[(2R,3R,6R,8E,10E,14S)-3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienoyl]amino]prop-2-enoylamino]-2-methylpropanoyl]amino]-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b856d70-849d-11ee-bce0-8983ba92ed47.jpg "2D Structure of methyl (2R,4S)-5-amino-4-hydroxy-2-[[(2S)-3-[2-[[(2R,3R,6R,8E,10E,14S)-3-hydroxy-2,6,10,14-tetramethyl-7-oxoicosa-8,10-dienoyl]amino]prop-2-enoylamino]-2-methylpropanoyl]amino]-5-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4680 | 46.80% |
| Caco-2 | - | 0.8539 | 85.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7063 | 70.63% |
| OATP2B1 inhibitior | - | 0.5654 | 56.54% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | + | 0.7563 | 75.63% |
| P-glycoprotein substrate | + | 0.8082 | 80.82% |
| CYP3A4 substrate | + | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.7673 | 76.73% |
| CYP2C9 inhibition | - | 0.7665 | 76.65% |
| CYP2C19 inhibition | - | 0.7795 | 77.95% |
| CYP2D6 inhibition | - | 0.8500 | 85.00% |
| CYP1A2 inhibition | - | 0.7615 | 76.15% |
| CYP2C8 inhibition | + | 0.6218 | 62.18% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4222 | 42.22% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5424 | 54.24% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | + | 0.8498 | 84.98% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | + | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.7449 | 74.49% |
| Aromatase binding | + | 0.6703 | 67.03% |
| PPAR gamma | + | 0.7153 | 71.53% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.7961 | 79.61% |
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 | 99.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.81% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.55% | 83.82% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 97.46% | 90.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.34% | 91.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 97.18% | 95.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 95.11% | 87.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.94% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.73% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.95% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.69% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.02% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.99% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.08% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.07% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.02% | 98.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.70% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.53% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.27% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.14% | 99.35% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.77% | 92.08% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.74% | 92.29% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.69% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.09% | 91.19% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 87.56% | 82.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.45% | 97.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.20% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.14% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.63% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.17% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.62% | 98.33% |
| CHEMBL2148 | P52333 | Tyrosine-protein kinase JAK3 | 84.32% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.02% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.41% | 93.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.10% | 96.28% |
| CHEMBL5028 | O14672 | ADAM10 | 82.70% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.28% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.22% | 98.57% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.35% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.06% | 97.21% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.16% | 97.56% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162980889 |
| LOTUS | LTS0068403 |
| wikiData | Q105383379 |