Chaetophenol E
| Internal ID | 1f6e4ffa-624c-410f-a98f-14e763b30908 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1R,10S,11R)-6,10-dihydroxy-7,11,16-trimethyl-5,13-bis(3-methylbut-2-enyl)-4-(2-oxopropyl)-9,17-dioxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,13,15-pentaen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40O6/c1-17(2)9-11-23-25(13-19(5)33)26-15-31-16-37-20(6)14-27(31)24(12-10-18(3)4)29(35)22(8)32(31,36)38-30(26)21(7)28(23)34/h9-10,14,22,34,36H,11-13,15-16H2,1-8H3/t22-,31+,32+/m1/s1 |
| InChI Key | UPWXGWVQVIMIHL-PDXWSVEKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H40O6 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (1R,10S,11R)-6,10-dihydroxy-7,11,16-trimethyl-5,13-bis(3-methylbut-2-enyl)-4-(2-oxopropyl)-9,17-dioxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,13,15-pentaen-12-one |
| (1R,10S,11R)-6,10-dihydroxy-7,11,16-trimethyl-5,13-bis(3-methylbut-2-enyl)-4-(2-oxopropyl)-9,17-dioxatetracyclo(8.8.0.01,14.03,8)octadeca-3(8),4,6,13,15-pentaen-12-one |
| RefChem:124949 |
| CHEBI:205245 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.6161 | 61.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8842 | 88.42% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.8060 | 80.60% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8364 | 83.64% |
| BSEP inhibitior | + | 0.9869 | 98.69% |
| P-glycoprotein inhibitior | + | 0.7698 | 76.98% |
| P-glycoprotein substrate | + | 0.5380 | 53.80% |
| CYP3A4 substrate | + | 0.6595 | 65.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.6956 | 69.56% |
| CYP2C9 inhibition | - | 0.5940 | 59.40% |
| CYP2C19 inhibition | - | 0.6484 | 64.84% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | + | 0.5078 | 50.78% |
| CYP2C8 inhibition | + | 0.5446 | 54.46% |
| CYP inhibitory promiscuity | - | 0.7831 | 78.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8481 | 84.81% |
| Skin irritation | - | 0.7142 | 71.42% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5755 | 57.55% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7987 | 79.87% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7840 | 78.40% |
| Acute Oral Toxicity (c) | III | 0.4170 | 41.70% |
| Estrogen receptor binding | + | 0.8115 | 81.15% |
| Androgen receptor binding | + | 0.7410 | 74.10% |
| Thyroid receptor binding | + | 0.6232 | 62.32% |
| Glucocorticoid receptor binding | + | 0.8220 | 82.20% |
| Aromatase binding | + | 0.8105 | 81.05% |
| PPAR gamma | + | 0.7790 | 77.90% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.67% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.18% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.68% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.44% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.57% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.32% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.19% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.61% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.36% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.17% | 96.09% |
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 | 102430307 |
| LOTUS | LTS0032472 |
| wikiData | Q77423056 |