Mangiterpene B
| Internal ID | 2b839f21-3b9e-4b84-990d-03c004335744 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2R,4R,5S,10R,11S,13R,15R)-2,10,15-trihydroxy-6,10-dimethyl-4-(2-methylprop-1-enyl)-3,17-dioxapentacyclo[13.2.1.02,13.05,13.07,11]octadec-6-en-14-one |
| SMILES (Canonical) | CC1=C2CCC(C2CC34C1C(OC3(C5CC(C4=O)(CO5)O)O)C=C(C)C)(C)O |
| SMILES (Isomeric) | CC1=C2CC[C@@]([C@H]2C[C@]34[C@H]1[C@H](O[C@]3([C@@H]5C[C@](C4=O)(CO5)O)O)C=C(C)C)(C)O |
| 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/h7,14-17,24-26H,5-6,8-10H2,1-4H3/t14-,15+,16-,17+,19+,20+,21+,22-/m0/s1 |
| InChI Key | IKQAEOLMNHBXGS-INBJPEEBSA-N |
| Popularity | 0 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 | -0.20 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.5736 | 57.36% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8336 | 83.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5440 | 54.40% |
| P-glycoprotein inhibitior | - | 0.7794 | 77.94% |
| P-glycoprotein substrate | - | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8523 | 85.23% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.8347 | 83.47% |
| CYP2C8 inhibition | - | 0.7112 | 71.12% |
| CYP inhibitory promiscuity | - | 0.9332 | 93.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4570 | 45.70% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | + | 0.5870 | 58.70% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5023 | 50.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6455 | 64.55% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5486 | 54.86% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5487 | 54.87% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.6232 | 62.32% |
| Glucocorticoid receptor binding | + | 0.8203 | 82.03% |
| Aromatase binding | + | 0.6792 | 67.92% |
| PPAR gamma | + | 0.5551 | 55.51% |
| Honey bee toxicity | - | 0.6480 | 64.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.46% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.17% | 93.40% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.84% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.68% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.77% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682429 |
| LOTUS | LTS0056061 |
| wikiData | Q105114867 |