Chunganenol
| Internal ID | 079d9e95-d6b6-46b2-97c0-61d931387c82 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (1S,2R,3R,9S,10S,17S)-3-[2-[[4-[(2S,3S,5S,6S)-5-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-3-yl]-2,6-dihydroxyphenyl]methyl]-3,5-dihydroxyphenyl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C85H64O18/c86-47-14-1-39(2-15-47)3-26-57-75-68(102-83(42-8-20-50(89)21-9-42)72(75)45-27-53(92)31-54(93)28-45)38-69-76(57)73(84(103-69)43-10-22-51(90)23-11-43)46-29-62(96)60(63(97)30-46)36-58-59(32-55(94)34-64(58)98)77-71(41-6-18-49(88)19-7-41)81-70(40-4-16-48(87)17-5-40)74-61(33-56(95)35-65(74)99)78-80-67(37-66(100)79(77)82(80)81)101-85(78)44-12-24-52(91)25-13-44/h1-35,37-38,70-73,77-78,81,83-100H,36H2/b26-3+/t70-,71-,72-,73-,77-,78-,81+,83+,84+,85+/m0/s1 |
| InChI Key | FTFAHGCTWYRGNY-LGGXSKLGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C85H64O18 |
| Molecular Weight | 1373.40 g/mol |
| Exact Mass | 1372.40926519 g/mol |
| Topological Polar Surface Area (TPSA) | 331.00 Ų |
| XlogP | 14.50 |
| Atomic LogP (AlogP) | 15.99 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 12 |
| DTXSID701031835 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6177 | 61.77% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.7435 | 74.35% |
| OATP1B3 inhibitior | + | 0.7988 | 79.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8282 | 82.82% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | - | 0.5157 | 51.57% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | + | 0.7818 | 78.18% |
| CYP2D6 substrate | + | 0.4405 | 44.05% |
| CYP3A4 inhibition | + | 0.5368 | 53.68% |
| CYP2C9 inhibition | + | 0.8208 | 82.08% |
| CYP2C19 inhibition | + | 0.8185 | 81.85% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | + | 0.6906 | 69.06% |
| CYP2C8 inhibition | + | 0.8691 | 86.91% |
| CYP inhibitory promiscuity | + | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4157 | 41.57% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.5935 | 59.35% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8555 | 85.55% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6990 | 69.90% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6074 | 60.74% |
| Acute Oral Toxicity (c) | II | 0.4507 | 45.07% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | + | 0.7754 | 77.54% |
| Thyroid receptor binding | + | 0.6088 | 60.88% |
| Glucocorticoid receptor binding | + | 0.5986 | 59.86% |
| Aromatase binding | + | 0.5876 | 58.76% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.7116 | 71.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 98.83% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.20% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.02% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 90.74% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.07% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.46% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.63% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.18% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.40% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.18% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.87% | 96.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.86% | 97.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.41% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.78% | 91.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.13% | 85.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.05% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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