Lactapiperanol B
| Internal ID | dc80d4ef-d260-46a9-a86e-bb7c74916291 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,3R,4S,8R,9S,10S,13S)-10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CC(CC2C3(CC34C1(COC4OC)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2CC(C[C@@H]2[C@]3(C[C@@]34[C@@]1(CO[C@@H]4OC)O)C)(C)C |
| InChI | InChI=1S/C18H28O5/c1-10(19)23-13-11-6-15(2,3)7-12(11)16(4)8-17(16)14(21-5)22-9-18(13,17)20/h11-14,20H,6-9H2,1-5H3/t11-,12+,13+,14+,16-,17+,18+/m1/s1 |
| InChI Key | VFJHHENNFQFTOV-LGLJPOHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.6925 | 69.25% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6667 | 66.67% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7739 | 77.39% |
| P-glycoprotein inhibitior | - | 0.7755 | 77.55% |
| P-glycoprotein substrate | - | 0.7791 | 77.91% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.5843 | 58.43% |
| CYP2C9 inhibition | - | 0.6355 | 63.55% |
| CYP2C19 inhibition | - | 0.7451 | 74.51% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.7366 | 73.66% |
| CYP2C8 inhibition | - | 0.7250 | 72.50% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.7361 | 73.61% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6539 | 65.39% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6267 | 62.67% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7997 | 79.97% |
| Acute Oral Toxicity (c) | III | 0.3080 | 30.80% |
| Estrogen receptor binding | + | 0.8868 | 88.68% |
| Androgen receptor binding | + | 0.6809 | 68.09% |
| Thyroid receptor binding | + | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | + | 0.6106 | 61.06% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.6510 | 65.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| Fish aquatic toxicity | + | 0.9248 | 92.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.45% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.28% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.92% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.63% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.23% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.49% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.43% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.09% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.31% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.26% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.21% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10758332 |
| LOTUS | LTS0130520 |
| wikiData | Q77624780 |