Pallavicinin
| Internal ID | 67069499-1b45-4638-9f40-e3cfd60d91ec |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1R,2S,3S,6Z,7S,9R,10R,13R)-13-ethenyl-6-ethylidene-1,9,12,12-tetramethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradecane-5,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O4/c1-7-10-13-14(23-17(10)22)15-19(5)9-11(20(15,6)24-13)16(21)18(3,4)12(19)8-2/h7-8,11-15H,2,9H2,1,3-6H3/b10-7-/t11-,12-,13-,14+,15+,19+,20-/m0/s1 |
| InChI Key | WYOPVCJAKMHFLL-AWFQMRMFSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 156250-64-5 |
| (1R,2S,3S,6Z,7S,9R,10R,13R)-13-ethenyl-6-ethylidene-1,9,12,12-tetramethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradecane-5,11-dione |
| (1R,2S,3S,6Z,7S,9R,10R,13R)-13-ethenyl-6-ethylidene-1,9,12,12-tetramethyl-4,8-dioxatetracyclo(8.3.1.02,9.03,7)tetradecane-5,11-dione |
| RefChem:169639 |
| SCHEMBL29988505 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.5456 | 54.56% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5359 | 53.59% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.8736 | 87.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein inhibitior | - | 0.6512 | 65.12% |
| P-glycoprotein substrate | - | 0.7460 | 74.60% |
| CYP3A4 substrate | + | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | - | 0.6382 | 63.82% |
| CYP2C9 inhibition | - | 0.8736 | 87.36% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.5939 | 59.39% |
| CYP2C8 inhibition | - | 0.8065 | 80.65% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4855 | 48.55% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.8729 | 87.29% |
| Skin irritation | - | 0.5433 | 54.33% |
| Skin corrosion | - | 0.8239 | 82.39% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6597 | 65.97% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.5447 | 54.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8493 | 84.93% |
| Acute Oral Toxicity (c) | III | 0.5120 | 51.20% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.6120 | 61.20% |
| Thyroid receptor binding | + | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | + | 0.5511 | 55.11% |
| Aromatase binding | - | 0.5229 | 52.29% |
| PPAR gamma | - | 0.5125 | 51.25% |
| Honey bee toxicity | - | 0.7112 | 71.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 93.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.38% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.97% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.84% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.75% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.14% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.76% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.14% | 100.00% |
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 | 6444303 |
| LOTUS | LTS0048647 |
| wikiData | Q105322447 |