Dechdigliotoxin B
| Internal ID | c56e3054-cb39-4bda-8af4-4d769fcd199f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(3S,5aS,6S,10aR)-3-[[(3S,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-methylsulfanyl-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-10a-yl]disulfanyl]-10a-hydroxy-3-(hydroxymethyl)-2-methyl-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34N4O10S3/c1-15(36)43-19-10-6-8-16-11-26(42)22(38)30(2)29(14-35,25(41)32(26)21(16)19)46-45-27-12-17-7-5-9-18(37)20(17)33(27)24(40)28(13-34,44-4)31(3)23(27)39/h5-10,18-21,34-35,37,42H,11-14H2,1-4H3/t18-,19-,20-,21-,26+,27+,28-,29-/m0/s1 |
| InChI Key | PHCFMFOYPKZIBZ-ZZUVUVCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34N4O10S3 |
| Molecular Weight | 694.80 g/mol |
| Exact Mass | 694.14370681 g/mol |
| Topological Polar Surface Area (TPSA) | 264.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.08 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5144 | 51.44% |
| Caco-2 | - | 0.8322 | 83.22% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4299 | 42.99% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9805 | 98.05% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.5872 | 58.72% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| CYP2C9 substrate | - | 0.8243 | 82.43% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.8192 | 81.92% |
| CYP2C9 inhibition | - | 0.7303 | 73.03% |
| CYP2C19 inhibition | - | 0.6929 | 69.29% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | - | 0.7642 | 76.42% |
| CYP2C8 inhibition | + | 0.4694 | 46.94% |
| CYP inhibitory promiscuity | - | 0.6987 | 69.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4717 | 47.17% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9258 | 92.58% |
| Skin irritation | - | 0.7512 | 75.12% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4308 | 43.08% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7021 | 70.21% |
| Acute Oral Toxicity (c) | III | 0.5385 | 53.85% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | + | 0.7547 | 75.47% |
| Thyroid receptor binding | + | 0.6077 | 60.77% |
| Glucocorticoid receptor binding | + | 0.7384 | 73.84% |
| Aromatase binding | + | 0.6809 | 68.09% |
| PPAR gamma | + | 0.7737 | 77.37% |
| Honey bee toxicity | - | 0.6871 | 68.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.7600 | 76.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.31% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.89% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.62% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.50% | 83.82% |
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 | 146683091 |
| LOTUS | LTS0216887 |
| wikiData | Q105208864 |