Phallacidin, 3-(4,5-dihydroxy-4-(hydroxymethyl)-L-norvaline)-
| Internal ID | 744cf413-dce3-4f73-b72e-439a913cb398 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H50N8O14S/c1-15(2)25-32(54)44-26(27(49)36(57)58)33(55)41-23-12-60-34-19(18-6-4-5-7-20(18)42-34)9-21(29(51)40-22(30(52)43-25)10-37(59,13-46)14-47)39-28(50)16(3)38-31(53)24-8-17(48)11-45(24)35(23)56/h4-7,15-17,21-27,42,46-49,59H,8-14H2,1-3H3,(H,38,53)(H,39,50)(H,40,51)(H,41,55)(H,43,52)(H,44,54)(H,57,58) |
| InChI Key | CUMAQJMTVOVGKD-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C37H50N8O14S |
| Molecular Weight | 862.90 g/mol |
| Exact Mass | 862.31671947 g/mol |
| Topological Polar Surface Area (TPSA) | 374.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -5.07 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 7 |
| Phallacidin, 3-(4,5-dihydroxy-4-(hydroxymethyl)-L-norvaline)- |
| RefChem:368504 |
| Phallisacin |
| Phallisacin I |
| Phallisacin II |
| SCHEMBL29403532 |
| DTXSID701046343 |
| XP181307 |
| XP181308 |
| NS00120841 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5774 | 57.74% |
| Caco-2 | - | 0.8771 | 87.71% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4862 | 48.62% |
| OATP2B1 inhibitior | - | 0.6037 | 60.37% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8729 | 87.29% |
| P-glycoprotein inhibitior | + | 0.7220 | 72.20% |
| P-glycoprotein substrate | + | 0.8235 | 82.35% |
| CYP3A4 substrate | + | 0.7227 | 72.27% |
| CYP2C9 substrate | - | 0.6082 | 60.82% |
| CYP2D6 substrate | - | 0.8367 | 83.67% |
| CYP3A4 inhibition | - | 0.8113 | 81.13% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.6682 | 66.82% |
| CYP2D6 inhibition | - | 0.8801 | 88.01% |
| CYP1A2 inhibition | - | 0.7328 | 73.28% |
| CYP2C8 inhibition | + | 0.7145 | 71.45% |
| CYP inhibitory promiscuity | - | 0.6281 | 62.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6480 | 64.80% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8337 | 83.37% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | III | 0.5529 | 55.29% |
| Estrogen receptor binding | + | 0.7988 | 79.88% |
| Androgen receptor binding | + | 0.7275 | 72.75% |
| Thyroid receptor binding | + | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.6115 | 61.15% |
| Aromatase binding | + | 0.6368 | 63.68% |
| PPAR gamma | + | 0.7783 | 77.83% |
| Honey bee toxicity | - | 0.7274 | 72.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8411 | 84.11% |
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 | 99.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.05% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.94% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.87% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.31% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.49% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.34% | 96.47% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.29% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.73% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.12% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.75% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.73% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.29% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.26% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.81% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.12% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.71% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.44% | 91.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.34% | 94.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.00% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.17% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.94% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.30% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.52% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3045091 |
| LOTUS | LTS0072088 |
| wikiData | Q105003650 |