8,13-Dihydroxy-3,7(11)-eudesmadien-12,8-olide
| Internal ID | 65a48345-b910-4bc8-8aac-144c49f09c64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (4aS,8aS,9aR)-9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-9-4-3-5-14(2)8-15(18)12(6-11(9)14)10(7-16)13(17)19-15/h4,11,16,18H,3,5-8H2,1-2H3/t11-,14+,15-/m1/s1 |
| InChI Key | AIMASHTUQDZSRJ-BYCMXARLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (4aS,8aS,9aR)-9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo(f)(1)benzofuran-2-one |
| (4aS,8aS,9aR)-9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| RefChem:106728 |
| CHEBI:226408 |
| (4aS,8aS,9aR)-9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[][1]benzouran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.6219 | 62.19% |
| Blood Brain Barrier | + | 0.6136 | 61.36% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8090 | 80.90% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9652 | 96.52% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5869 | 58.69% |
| BSEP inhibitior | - | 0.7051 | 70.51% |
| P-glycoprotein inhibitior | - | 0.9310 | 93.10% |
| P-glycoprotein substrate | - | 0.8196 | 81.96% |
| CYP3A4 substrate | + | 0.5659 | 56.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.5549 | 55.49% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | - | 0.8150 | 81.50% |
| CYP inhibitory promiscuity | - | 0.8572 | 85.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4718 | 47.18% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8819 | 88.19% |
| Skin irritation | + | 0.6076 | 60.76% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5151 | 51.51% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6121 | 61.21% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7531 | 75.31% |
| Acute Oral Toxicity (c) | III | 0.5581 | 55.81% |
| Estrogen receptor binding | - | 0.7553 | 75.53% |
| Androgen receptor binding | + | 0.5333 | 53.33% |
| Thyroid receptor binding | - | 0.5076 | 50.76% |
| Glucocorticoid receptor binding | + | 0.7041 | 70.41% |
| Aromatase binding | - | 0.5611 | 56.11% |
| PPAR gamma | + | 0.5497 | 54.97% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 95.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.45% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.15% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.72% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589464 |
| LOTUS | LTS0234507 |
| wikiData | Q104912844 |