16-hydroxymytoxin B
| Internal ID | 8edab59c-f2fc-4051-a7f3-e0958ff8cc5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1Z,6R,11R,13R,14R,15R,16R,19Z,23S,27R)-23-acetyl-27-hydroxy-9-(hydroxymethyl)-15-methylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19-triene-14,2'-oxirane]-3,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O10/c1-17(31)28-8-4-3-5-23(32)39-20-13-22-29(16-37-29)26(20,2)27(9-6-18(14-30)11-21(27)38-22)15-35-24(33)12-19(25(28)34)7-10-36-28/h3,5,11-12,20-22,25,30,34H,4,6-10,13-16H2,1-2H3/b5-3-,19-12-/t20-,21-,22-,25-,26+,27-,28-,29-/m1/s1 |
| InChI Key | FAUFOECCTCIGCY-YFHKCEKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O10 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1Z,6R,11R,13R,14R,15R,16R,19Z,23S,27R)-23-acetyl-27-hydroxy-9-(hydroxymethyl)-15-methylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19-triene-14,2'-oxirane]-3,18-dione |
| (1Z,6R,11R,13R,14R,15R,16R,19Z,23S,27R)-23-acetyl-27-hydroxy-9-(hydroxymethyl)-15-methylspiro(4,12,17,24-tetraoxapentacyclo(21.3.1.113,16.06,11.06,15)octacosa-1,9,19-triene-14,2'-oxirane)-3,18-dione |
| RefChem:79011 |
| CHEBI:224160 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8959 | 89.59% |
| Caco-2 | - | 0.8145 | 81.45% |
| Blood Brain Barrier | + | 0.6197 | 61.97% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8497 | 84.97% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8412 | 84.12% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6259 | 62.59% |
| BSEP inhibitior | + | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | + | 0.7168 | 71.68% |
| P-glycoprotein substrate | + | 0.7858 | 78.58% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.8865 | 88.65% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.8491 | 84.91% |
| CYP2C8 inhibition | + | 0.5560 | 55.60% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.5945 | 59.45% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5191 | 51.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4112 | 41.12% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.8717 | 87.17% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6616 | 66.16% |
| Acute Oral Toxicity (c) | I | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | + | 0.7480 | 74.80% |
| Thyroid receptor binding | - | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.7018 | 70.18% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.7621 | 76.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.24% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.53% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.84% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.56% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.22% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.62% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.99% | 80.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.09% | 94.66% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.65% | 98.75% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.42% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.19% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720993 |
| LOTUS | LTS0117741 |
| wikiData | Q104992433 |