Paeonimetabolin I
| Internal ID | faf38ff6-7c3a-49de-8e9e-6b3d7d014f9b |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 8-hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one |
| SMILES (Canonical) | CC1C2CC3(C(CC2=O)(OC1O3)C)O |
| SMILES (Isomeric) | CC1C2CC3(C(CC2=O)(OC1O3)C)O |
| InChI | InChI=1S/C10H14O4/c1-5-6-3-10(12)9(2,4-7(6)11)13-8(5)14-10/h5-6,8,12H,3-4H2,1-2H3 |
| InChI Key | WXMARWINOVVAEN-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 99624-67-6 |
| RefChem:169583 |
| 8-hydroxy-3,10-dimethyl-2,9-dioxatricyclo[4.3.1.03,8]decan-5-one |
| DTXSID70912585 |
| CHEBI:230330 |
| 3a-Hydroxy-7a,8-dimethyltetrahydro-2H-2,5-methano-1,3-benzodioxol-6(3aH)-one |
| 2,5-Methano-1,3-benzodioxol-6(5H)-one, tetrahydro-3a-hydroxy-7a,8-dimethyl-, (2S-(2alpha,3abeta,5alpha,7abeta,8R*))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.6913 | 69.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5924 | 59.24% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.8843 | 88.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.8707 | 87.07% |
| CYP3A4 substrate | + | 0.5188 | 51.88% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8252 | 82.52% |
| CYP3A4 inhibition | - | 0.6878 | 68.78% |
| CYP2C9 inhibition | - | 0.9473 | 94.73% |
| CYP2C19 inhibition | - | 0.9146 | 91.46% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.9404 | 94.04% |
| CYP inhibitory promiscuity | - | 0.9859 | 98.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5324 | 53.24% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.6864 | 68.64% |
| Skin irritation | - | 0.5797 | 57.97% |
| Skin corrosion | - | 0.8220 | 82.20% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8651 | 86.51% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.5552 | 55.52% |
| Androgen receptor binding | + | 0.5457 | 54.57% |
| Thyroid receptor binding | - | 0.8068 | 80.68% |
| Glucocorticoid receptor binding | - | 0.7275 | 72.75% |
| Aromatase binding | - | 0.8032 | 80.32% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.9258 | 92.58% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8773 | 87.73% |
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 | 95.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.08% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.04% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.33% | 99.23% |
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