14'-Hydroxymitoxin B
| Internal ID | 35d197bf-3587-4314-a6e5-6d9a73e0fbaf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1E,6R,11R,13R,14S,15S,16R,19E,23S,27R)-27-hydroxy-23-(2-hydroxyacetyl)-9,15-dimethylspiro[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/c1-17-6-9-27-15-35-24(33)12-18-7-10-36-28(25(18)34,19(31)14-30)8-4-3-5-23(32)39-20-13-22(38-21(27)11-17)29(16-37-29)26(20,27)2/h3,5,11-12,20-22,25,30,34H,4,6-10,13-16H2,1-2H3/b5-3+,18-12+/t20-,21-,22-,25-,26-,27-,28-,29+/m1/s1 |
| InChI Key | NXTLPIJHYLFGEX-DOXGSCKNSA-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 | 0.70 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL498987 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9093 | 90.93% |
| Caco-2 | - | 0.7996 | 79.96% |
| Blood Brain Barrier | + | 0.5947 | 59.47% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8370 | 83.70% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5361 | 53.61% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7260 | 72.60% |
| P-glycoprotein substrate | + | 0.8044 | 80.44% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8765 | 87.65% |
| CYP2C9 inhibition | - | 0.8761 | 87.61% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | + | 0.5664 | 56.64% |
| CYP inhibitory promiscuity | - | 0.9491 | 94.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5345 | 53.45% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.5605 | 56.05% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3904 | 39.04% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8944 | 89.44% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5810 | 58.10% |
| Acute Oral Toxicity (c) | I | 0.4806 | 48.06% |
| Estrogen receptor binding | + | 0.8045 | 80.45% |
| Androgen receptor binding | + | 0.7485 | 74.85% |
| Thyroid receptor binding | - | 0.5714 | 57.14% |
| Glucocorticoid receptor binding | + | 0.7847 | 78.47% |
| Aromatase binding | + | 0.6761 | 67.61% |
| PPAR gamma | + | 0.6065 | 60.65% |
| Honey bee toxicity | - | 0.7001 | 70.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
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 | 97.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.45% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.52% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.04% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.33% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.20% | 94.80% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.26% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.89% | 98.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.24% | 80.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.32% | 97.28% |
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 | 44566956 |
| LOTUS | LTS0169905 |
| wikiData | Q105187327 |