Castaneiolide
| Internal ID | 911de4f3-f6e0-4182-9b93-7a0c056bcf4c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 10-butyl-9,10-dihydroxy-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(C(C(CC3=C1C(=O)OC3=O)(CCCC)O)O)C(=O)OC2=O |
| SMILES (Isomeric) | CCCCCC1CC2=C(C(C(CC3=C1C(=O)OC3=O)(CCCC)O)O)C(=O)OC2=O |
| InChI | InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3 |
| InChI Key | RKHYCZRKSYBVGA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| NSC634582 |
| 10-Butyl-9,10-dihydroxy-4-pentyl-5,9,10,11-tetrahydro-4H-2,7-dioxa-dicyclopenta[a,e]cyclononene-1,3,6,8-tetraone |
| butyl-dihydroxy-pentyl-[?]tetrone |
| CHEBI:175360 |
| DTXSID501108874 |
| NSC-634582 |
| 125300-50-7 |
| 10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone |
| 1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone, 10-butyl-5,9,10,11-tetrahydro-9,10-dihydroxy-4-pentyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | + | 0.5503 | 55.03% |
| Blood Brain Barrier | + | 0.7355 | 73.55% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7769 | 77.69% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6666 | 66.66% |
| P-glycoprotein inhibitior | - | 0.6766 | 67.66% |
| P-glycoprotein substrate | - | 0.5275 | 52.75% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | + | 0.7128 | 71.28% |
| CYP2C9 inhibition | - | 0.7050 | 70.50% |
| CYP2C19 inhibition | - | 0.6808 | 68.08% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.5831 | 58.31% |
| CYP2C8 inhibition | - | 0.7248 | 72.48% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8738 | 87.38% |
| Skin irritation | + | 0.6302 | 63.02% |
| Skin corrosion | - | 0.8923 | 89.23% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4364 | 43.64% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6179 | 61.79% |
| Acute Oral Toxicity (c) | II | 0.4231 | 42.31% |
| Estrogen receptor binding | + | 0.6126 | 61.26% |
| Androgen receptor binding | + | 0.7274 | 72.74% |
| Thyroid receptor binding | + | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | + | 0.7962 | 79.62% |
| Aromatase binding | - | 0.6979 | 69.79% |
| PPAR gamma | + | 0.6621 | 66.21% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6239 | 62.39% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 97.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.13% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.71% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.36% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.81% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.77% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.20% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.15% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.53% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.44% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.53% | 97.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.23% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 366241 |
| LOTUS | LTS0181747 |
| wikiData | Q105238439 |