Scytalidin
| Internal ID | 9da1b04c-e599-4ac7-9ade-50eef864dc75 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2S,10R)-10-butyl-10-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone |
| SMILES (Canonical) | CCCCCC1CC2=C(CC(CC3=C1C(=O)OC3=O)(CCCC)O)C(=O)OC2=O |
| SMILES (Isomeric) | CCCCC[C@H]1CC2=C(C[C@@](CC3=C1C(=O)OC3=O)(CCCC)O)C(=O)OC2=O |
| InChI | InChI=1S/C22H28O7/c1-3-5-7-8-13-10-14-15(19(24)28-18(14)23)11-22(27,9-6-4-2)12-16-17(13)21(26)29-20(16)25/h13,27H,3-12H2,1-2H3/t13-,22+/m0/s1 |
| InChI Key | FLCKGELADIJEEM-WHEQGISXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| Scytalidic-acid |
| SCYTALIDIC ACID |
| IFK144P4YH |
| 39012-16-3 |
| UNII-IFK144P4YH |
| NSC-236264 |
| 1H-Cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone, 10-butyl-5,9,10,11-tetrahydro-10-hydroxy-4-pentyl-, (4S,10R)- |
| DTXSID80311040 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | + | 0.7855 | 78.55% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7569 | 75.69% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6820 | 68.20% |
| BSEP inhibitior | - | 0.5506 | 55.06% |
| P-glycoprotein inhibitior | - | 0.6479 | 64.79% |
| P-glycoprotein substrate | - | 0.6289 | 62.89% |
| CYP3A4 substrate | + | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | + | 0.5260 | 52.60% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.8420 | 84.20% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.6679 | 66.79% |
| CYP2C8 inhibition | - | 0.8011 | 80.11% |
| CYP inhibitory promiscuity | - | 0.9361 | 93.61% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4821 | 48.21% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.6999 | 69.99% |
| Skin irritation | + | 0.5537 | 55.37% |
| Skin corrosion | - | 0.8842 | 88.42% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3620 | 36.20% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4911 | 49.11% |
| Acute Oral Toxicity (c) | II | 0.4273 | 42.73% |
| Estrogen receptor binding | + | 0.6130 | 61.30% |
| Androgen receptor binding | + | 0.7283 | 72.83% |
| Thyroid receptor binding | - | 0.5831 | 58.31% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | - | 0.7830 | 78.30% |
| PPAR gamma | + | 0.6397 | 63.97% |
| Honey bee toxicity | - | 0.9420 | 94.20% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6039 | 60.39% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 97.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.82% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.98% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.68% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.60% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.45% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.08% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.01% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.01% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.98% | 82.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.44% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.05% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101316853 |
| LOTUS | LTS0164643 |
| wikiData | Q104402458 |