Chaetophenol D
| Internal ID | 9e94c645-f6d4-4821-87fb-546b5ce5a014 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O6/c1-12(2)7-8-17-21-18(24(30)15(5)23(17)29)11-31-27(6)22(21)26-20-16(9-13(3)32-26)10-19(28)14(4)25(20)33-27/h7,10,13,22,26,28-30H,8-9,11H2,1-6H3/t13-,22-,26+,27+/m0/s1 |
| InChI Key | LPXNXIXQBYOZFL-VKYYYYTMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8950 | 89.50% |
| Caco-2 | + | 0.6134 | 61.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7038 | 70.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8043 | 80.43% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8414 | 84.14% |
| P-glycoprotein inhibitior | + | 0.6369 | 63.69% |
| P-glycoprotein substrate | - | 0.5858 | 58.58% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.6916 | 69.16% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | - | 0.5481 | 54.81% |
| CYP2C19 inhibition | - | 0.5072 | 50.72% |
| CYP2D6 inhibition | - | 0.8395 | 83.95% |
| CYP1A2 inhibition | + | 0.6160 | 61.60% |
| CYP2C8 inhibition | + | 0.5758 | 57.58% |
| CYP inhibitory promiscuity | - | 0.5355 | 53.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6963 | 69.63% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.7668 | 76.68% |
| Skin irritation | - | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | + | 0.5276 | 52.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3622 | 36.22% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8006 | 80.06% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8897 | 88.97% |
| Acute Oral Toxicity (c) | III | 0.4929 | 49.29% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.6916 | 69.16% |
| Glucocorticoid receptor binding | + | 0.8752 | 87.52% |
| Aromatase binding | + | 0.6382 | 63.82% |
| PPAR gamma | + | 0.8101 | 81.01% |
| Honey bee toxicity | - | 0.8092 | 80.92% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 99.59% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.78% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.46% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.10% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.59% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.49% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.41% | 91.38% |
| CHEMBL240 | Q12809 | HERG | 87.32% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.83% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.76% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.31% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.07% | 99.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.92% | 91.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.21% | 85.30% |
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 | 102430306 |
| LOTUS | LTS0121537 |
| wikiData | Q75068611 |