18-[4-(2,6-Dihydroxyphenyl)-4-oxobutan-2-yl]-3,11,15-trihydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one
| Internal ID | a677e8ce-c22b-42b2-854b-228db559d660 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids |
| IUPAC Name | 18-[4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-3,11,15-trihydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H24O8/c1-12(9-17(34)25-14(31)5-3-6-15(25)32)23-13(2)24-18(35)10-19(36)26-20(37)11-22-28(30(24)26)29(23)27-16(33)7-4-8-21(27)38-22/h3-8,10-13,23,31-33,35,37H,9H2,1-2H3 |
| InChI Key | DXVDILBJEQUZBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O8 |
| Molecular Weight | 512.50 g/mol |
| Exact Mass | 512.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 18-[4-(2,6-Dihydroxyphenyl)-4-oxobutan-2-yl]-3,11,15-trihydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/139fe6a0-854e-11ee-803a-03e4d6a587b7.jpg "2D Structure of 18-[4-(2,6-Dihydroxyphenyl)-4-oxobutan-2-yl]-3,11,15-trihydroxy-17-methyl-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,14,16(20)-octaen-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8105 | 81.05% |
| Caco-2 | - | 0.5759 | 57.59% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6956 | 69.56% |
| OATP2B1 inhibitior | + | 0.5674 | 56.74% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6406 | 64.06% |
| P-glycoprotein inhibitior | - | 0.5596 | 55.96% |
| P-glycoprotein substrate | + | 0.5454 | 54.54% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | + | 0.6609 | 66.09% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | + | 0.5933 | 59.33% |
| CYP2C9 inhibition | + | 0.6877 | 68.77% |
| CYP2C19 inhibition | - | 0.6639 | 66.39% |
| CYP2D6 inhibition | - | 0.7710 | 77.10% |
| CYP1A2 inhibition | + | 0.7172 | 71.72% |
| CYP2C8 inhibition | - | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6750 | 67.50% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8200 | 82.00% |
| Skin irritation | - | 0.7388 | 73.88% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | + | 0.5372 | 53.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7937 | 79.37% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7130 | 71.30% |
| Acute Oral Toxicity (c) | I | 0.4777 | 47.77% |
| Estrogen receptor binding | + | 0.8665 | 86.65% |
| Androgen receptor binding | + | 0.7657 | 76.57% |
| Thyroid receptor binding | + | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | + | 0.8651 | 86.51% |
| Aromatase binding | + | 0.6492 | 64.92% |
| PPAR gamma | + | 0.7954 | 79.54% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.10% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.72% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.80% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.09% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.02% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.39% | 99.23% |
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 | 75994924 |
| LOTUS | LTS0068484 |
| wikiData | Q103818787 |