Nostoc-756
| Internal ID | 1df06346-6543-4ba6-a8fc-842c765752b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 5-[[5-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]imino-3-hydroxy-3-(hydroxymethyl)-6-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52N4O15/c1-51-27-21(35-8-4-6-19(30(44)45)37-23-12-33(49,17-40)14-25(42)28(23)52-2)10-32(48,16-39)11-22(27)36-9-5-7-20(31(46)47)38-24-13-34(50,18-41)15-26(43)29(24)53-3/h10,19-20,27,35,37-41,48-50H,4-9,11-18H2,1-3H3,(H,44,45)(H,46,47) |
| InChI Key | CDTDYVVOESBGRU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H52N4O15 |
| Molecular Weight | 756.80 g/mol |
| Exact Mass | 756.34291696 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -2.42 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 21 |
| 5-[[5-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]imino-3-hydroxy-3-(hydroxymethyl)-6-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid |
| 5-((5-(4-carboxy-4-((5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl)amino)butyl)imino-3-hydroxy-3-(hydroxymethyl)-6-methoxycyclohexen-1-yl)amino)-2-((5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl)amino)pentanoic acid |
| RefChem:166752 |
| CHEBI:213415 |
| DTXSID301334089 |
| 5-({3-[(4-Carboxy-4-{[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohex-1-en-1-yl]amino}butyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-3-en-1-ylidene}amino)-2-{[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohex-1-en-1-yl]amino}pentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8881 | 88.81% |
| Caco-2 | - | 0.8576 | 85.76% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | + | 0.5653 | 56.53% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6076 | 60.76% |
| P-glycoprotein inhibitior | + | 0.7375 | 73.75% |
| P-glycoprotein substrate | + | 0.7308 | 73.08% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | - | 0.7954 | 79.54% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.9153 | 91.53% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.8344 | 83.44% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.8234 | 82.34% |
| CYP2C8 inhibition | + | 0.4561 | 45.61% |
| CYP inhibitory promiscuity | - | 0.9207 | 92.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6175 | 61.75% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5023 | 50.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.7221 | 72.21% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.6027 | 60.27% |
| Aromatase binding | + | 0.6674 | 66.74% |
| PPAR gamma | + | 0.6681 | 66.81% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7208 | 72.08% |
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 | 98.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.90% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.76% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.42% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.02% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.56% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.53% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683732 |
| LOTUS | LTS0040489 |
| wikiData | Q104955155 |