kuwanon R
| Internal ID | a6ccf513-e527-4c75-8df5-a9092195c67c |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)C=CC5=CC=C(C=C5)O)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O |
| InChI | InChI=1S/C40H38O9/c1-21(2)4-11-28-34(45)18-24(19-35(28)46)39(48)37-30(27-12-10-26(42)20-36(27)47)16-22(3)17-31(37)38-33(44)15-13-29(40(38)49)32(43)14-7-23-5-8-25(41)9-6-23/h4-10,12-15,17-20,30-31,37,41-42,44-47,49H,11,16H2,1-3H3/b14-7+/t30-,31+,37-/m1/s1 |
| InChI Key | PXFKYAIDSYKIJA-DLBCFTNOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H38O9 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| CHEMBL570526 |
| BDBM50303001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.8779 | 87.79% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7959 | 79.59% |
| OATP2B1 inhibitior | + | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.8755 | 87.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.7863 | 78.63% |
| P-glycoprotein substrate | + | 0.7284 | 72.84% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.6092 | 60.92% |
| CYP2C9 inhibition | + | 0.8435 | 84.35% |
| CYP2C19 inhibition | + | 0.8392 | 83.92% |
| CYP2D6 inhibition | - | 0.6643 | 66.43% |
| CYP1A2 inhibition | + | 0.8647 | 86.47% |
| CYP2C8 inhibition | + | 0.8589 | 85.89% |
| CYP inhibitory promiscuity | + | 0.8574 | 85.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7673 | 76.73% |
| Carcinogenicity (trinary) | Non-required | 0.7152 | 71.52% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9088 | 90.88% |
| Skin irritation | - | 0.7935 | 79.35% |
| Skin corrosion | - | 0.8876 | 88.76% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9059 | 90.59% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6104 | 61.04% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9033 | 90.33% |
| Acute Oral Toxicity (c) | III | 0.5499 | 54.99% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.8286 | 82.86% |
| Thyroid receptor binding | + | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | - | 0.5433 | 54.33% |
| PPAR gamma | + | 0.7764 | 77.64% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.07% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.49% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.68% | 95.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.57% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.63% | 85.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.17% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.99% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.18% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.11% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.68% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.62% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.19% | 89.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.98% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.45% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
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 | 45485202 |
| LOTUS | LTS0117345 |
| wikiData | Q105216156 |