Mangiterpene C
| Internal ID | c661bf41-f118-4fa9-883e-0beb2b9dbf45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,3aS,4'R,5S,6S,6'S)-3,4'-dihydroxy-6-[(E)-3-hydroxy-3-methylbut-1-enyl]-6'-methoxy-3,7-dimethylspiro[2,3a,4,6-tetrahydro-1H-indene-5,2'-cyclohexane]-1',3'-dione |
| SMILES (Canonical) | CC1=C2CCC(C2CC3(C1C=CC(C)(C)O)C(=O)C(CC(C3=O)OC)O)(C)O |
| SMILES (Isomeric) | CC1=C2CC[C@@]([C@H]2C[C@]3([C@H]1/C=C/C(C)(C)O)C(=O)[C@@H](C[C@@H](C3=O)OC)O)(C)O |
| InChI | InChI=1S/C22H32O6/c1-12-13-6-9-21(4,27)15(13)11-22(14(12)7-8-20(2,3)26)18(24)16(23)10-17(28-5)19(22)25/h7-8,14-17,23,26-27H,6,9-11H2,1-5H3/b8-7+/t14-,15-,16+,17-,21+,22-/m0/s1 |
| InChI Key | LBWRINOPVWWCON-ZRPWVGODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5289 | 52.89% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8451 | 84.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.8624 | 86.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5417 | 54.17% |
| BSEP inhibitior | - | 0.5159 | 51.59% |
| P-glycoprotein inhibitior | - | 0.7607 | 76.07% |
| P-glycoprotein substrate | - | 0.6874 | 68.74% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8119 | 81.19% |
| CYP3A4 inhibition | - | 0.8112 | 81.12% |
| CYP2C9 inhibition | - | 0.6896 | 68.96% |
| CYP2C19 inhibition | - | 0.7158 | 71.58% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.7102 | 71.02% |
| CYP2C8 inhibition | - | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.5811 | 58.11% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6950 | 69.50% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5410 | 54.10% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5931 | 59.31% |
| Acute Oral Toxicity (c) | I | 0.4306 | 43.06% |
| Estrogen receptor binding | + | 0.6257 | 62.57% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.6334 | 63.34% |
| Glucocorticoid receptor binding | + | 0.8349 | 83.49% |
| Aromatase binding | - | 0.5348 | 53.48% |
| PPAR gamma | - | 0.6227 | 62.27% |
| Honey bee toxicity | - | 0.6286 | 62.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 95.78% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.22% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.97% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.40% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.59% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.58% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.50% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.31% | 97.79% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.46% | 95.69% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.18% | 92.68% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.72% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.40% | 90.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.33% | 90.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.31% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682430 |
| LOTUS | LTS0051919 |
| wikiData | Q105149680 |