(2S)-2-amino-3-[(2S)-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid
| Internal ID | 022b1c1f-90a7-41d0-8567-4b7a147da84e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives |
| IUPAC Name | (2S)-2-amino-3-[(2S)-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid |
| SMILES (Canonical) | CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(CSCC(C(=O)O)N)O |
| SMILES (Isomeric) | C[C@@H]1C[C@]23CCC(=C[C@H]2[C@H]4[C@H]5[C@@H]([C@H](C[C@](O4)(O5)CC6CCC[C@@]7(O6)CC[C@@]8(O7)[C@@](CC[C@@H](O8)CC(=C)CCCC3=NC[C@H]1C)(C)O)C)O)[C@@H](CSC[C@H](C(=O)O)N)O |
| InChI | InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(48)25-58-24-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32?,33+,34-,35-,37-,38+,39-,41+,42-,43+,44+,45-/m1/s1 |
| InChI Key | USRUBHGWNUYOFR-KDZACSJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H70N2O10S |
| Molecular Weight | 831.10 g/mol |
| Exact Mass | 830.47511761 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 6.04 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-3-[(2S)-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/304af7b0-86e8-11ee-9c2f-47d5e77deeae.jpg "2D Structure of (2S)-2-amino-3-[(2S)-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4586 | 45.86% |
| Caco-2 | - | 0.8570 | 85.70% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4601 | 46.01% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9221 | 92.21% |
| P-glycoprotein inhibitior | + | 0.7615 | 76.15% |
| P-glycoprotein substrate | + | 0.7577 | 75.77% |
| CYP3A4 substrate | + | 0.7381 | 73.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.9739 | 97.39% |
| CYP2C9 inhibition | - | 0.8609 | 86.09% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.8628 | 86.28% |
| CYP2C8 inhibition | + | 0.8172 | 81.72% |
| CYP inhibitory promiscuity | - | 0.9892 | 98.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4951 | 49.51% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.7003 | 70.03% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4056 | 40.56% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7928 | 79.28% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9629 | 96.29% |
| Acute Oral Toxicity (c) | III | 0.5706 | 57.06% |
| Estrogen receptor binding | + | 0.7560 | 75.60% |
| Androgen receptor binding | + | 0.7391 | 73.91% |
| Thyroid receptor binding | - | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.6981 | 69.81% |
| Aromatase binding | + | 0.6682 | 66.82% |
| PPAR gamma | + | 0.7079 | 70.79% |
| Honey bee toxicity | - | 0.6811 | 68.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9048 | 90.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.31% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.30% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.82% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.79% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.78% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.64% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.48% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.31% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.36% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.02% | 98.46% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.37% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.81% | 97.53% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.30% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
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 | 101100166 |
| LOTUS | LTS0005482 |
| wikiData | Q105278492 |