2-[(2S,4S,5R,6S)-4-amino-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid
| Internal ID | efede93f-e1f6-4625-b9cd-0ed64ca51a14 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | 2-[(2S,4S,5R,6S)-4-amino-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO5/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28,32H,6,11,14-15,29H2,1-5H3,(H,30,31)/b9-7+,12-10+,18-13+/t16-,19-,20+,21+,22+,23+,24-,25-,26+,28-/m1/s1 |
| InChI Key | IIEQWBLYNQNMHG-LQJOTGEPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43NO5 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,4S,5R,6S)-4-amino-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cf6056e0-85bd-11ee-bd4f-5917febe4106.jpg "2D Structure of 2-[(2S,4S,5R,6S)-4-amino-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-5-hydroxyoxan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7540 | 75.40% |
| Caco-2 | - | 0.7855 | 78.55% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.3702 | 37.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4660 | 46.60% |
| P-glycoprotein inhibitior | + | 0.5905 | 59.05% |
| P-glycoprotein substrate | + | 0.6449 | 64.49% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7904 | 79.04% |
| CYP3A4 inhibition | - | 0.8654 | 86.54% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.8694 | 86.94% |
| CYP2C8 inhibition | + | 0.6355 | 63.55% |
| CYP inhibitory promiscuity | - | 0.8782 | 87.82% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6108 | 61.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4211 | 42.11% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5770 | 57.70% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9365 | 93.65% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.7039 | 70.39% |
| Androgen receptor binding | - | 0.5381 | 53.81% |
| Thyroid receptor binding | + | 0.5193 | 51.93% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | + | 0.5414 | 54.14% |
| PPAR gamma | + | 0.6730 | 67.30% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6556 | 65.56% |
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 | 96.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.45% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.13% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.45% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.10% | 99.15% |
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 | 11976967 |
| LOTUS | LTS0013892 |
| wikiData | Q105113428 |