Graphiumin D
| Internal ID | c3049ce8-8abc-467d-8747-f080718e5187 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(1R,4S,5S,12R,15S,16S)-16-hydroxy-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] (3S)-3-hydroxyoctanoate |
| SMILES (Canonical) | CCCCCC(CC(=O)OC1C=COC=C2C1N3C(=O)C4(CC5=COC=CC(C5N4C(=O)C3(C2)SC)O)SC)O |
| SMILES (Isomeric) | CCCCC[C@@H](CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@@]4(CC5=COC=C[C@@H]([C@H]5N4C(=O)[C@@]3(C2)SC)O)SC)O |
| InChI | InChI=1S/C28H36N2O8S2/c1-4-5-6-7-19(31)12-22(33)38-21-9-11-37-16-18-14-28(40-3)25(34)29-23-17(15-36-10-8-20(23)32)13-27(29,39-2)26(35)30(28)24(18)21/h8-11,15-16,19-21,23-24,31-32H,4-7,12-14H2,1-3H3/t19-,20-,21-,23-,24-,27+,28+/m0/s1 |
| InChI Key | SURGUIDISCNHFJ-WJMDBDSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36N2O8S2 |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.19130846 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7569 | 75.69% |
| Caco-2 | - | 0.7976 | 79.76% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4969 | 49.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein substrate | + | 0.7001 | 70.01% |
| CYP3A4 substrate | + | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.8237 | 82.37% |
| CYP2C9 inhibition | - | 0.7850 | 78.50% |
| CYP2C19 inhibition | - | 0.7542 | 75.42% |
| CYP2D6 inhibition | - | 0.8890 | 88.90% |
| CYP1A2 inhibition | - | 0.7558 | 75.58% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.7341 | 73.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4944 | 49.44% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7443 | 74.43% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | III | 0.5531 | 55.31% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.7471 | 74.71% |
| Thyroid receptor binding | + | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.7523 | 75.23% |
| Aromatase binding | + | 0.5633 | 56.33% |
| PPAR gamma | + | 0.6145 | 61.45% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5275 | 52.75% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 | 99.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.25% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.74% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.66% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.69% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.52% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.91% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.00% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.74% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.33% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.28% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.26% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.55% | 97.79% |
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 | 139587299 |
| LOTUS | LTS0155716 |
| wikiData | Q77562394 |