Mangiterpene A
| Internal ID | 4ca12911-c3cc-45db-964b-3197530a783b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2R,4R,5S,7R,10R,11S,13R,15R)-2,10,15-trihydroxy-10-methyl-6-methylidene-4-(2-methylprop-1-enyl)-3,17-dioxapentacyclo[13.2.1.02,13.05,13.07,11]octadecan-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-11(2)7-15-17-12(3)13-5-6-19(4,24)14(13)8-21(17)18(23)20(25)9-16(27-10-20)22(21,26)28-15/h7,13-17,24-26H,3,5-6,8-10H2,1-2,4H3/t13-,14-,15+,16-,17+,19+,20+,21+,22-/m0/s1 |
| InChI Key | ZXDDQDRWZPTJAA-MYIZHNDYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.5959 | 59.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8560 | 85.60% |
| P-glycoprotein inhibitior | - | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.6137 | 61.37% |
| CYP3A4 substrate | + | 0.7042 | 70.42% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.7968 | 79.68% |
| CYP2C9 inhibition | - | 0.7461 | 74.61% |
| CYP2C19 inhibition | - | 0.8537 | 85.37% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.8229 | 82.29% |
| CYP2C8 inhibition | - | 0.5661 | 56.61% |
| CYP inhibitory promiscuity | - | 0.9356 | 93.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4642 | 46.42% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | + | 0.5864 | 58.64% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.5351 | 53.51% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6480 | 64.80% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5450 | 54.50% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6625 | 66.25% |
| Acute Oral Toxicity (c) | III | 0.4899 | 48.99% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.8484 | 84.84% |
| Aromatase binding | + | 0.7056 | 70.56% |
| PPAR gamma | + | 0.5891 | 58.91% |
| Honey bee toxicity | - | 0.6663 | 66.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.77% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.73% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.04% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.97% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.87% | 83.57% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.65% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.70% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.03% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.49% | 91.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.13% | 96.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.75% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
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 | 146682428 |
| LOTUS | LTS0119282 |
| wikiData | Q105385429 |