Prenylcandidusin G
| Internal ID | 2b3d3c1e-24c4-4455-ad3f-e9861c2a9ab3 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 7-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)O)OC)OC)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC(=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)OC)O)OC)OC)O)C |
| InChI | InChI=1S/C27H28O7/c1-14(2)7-8-15-9-16(10-23(32-5)25(15)29)17-12-22(31-4)24-18-11-19(28)21(30-3)13-20(18)34-27(24)26(17)33-6/h7,9-13,28-29H,8H2,1-6H3 |
| InChI Key | GOHMLWIGJCWNSA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H28O7 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 90.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 7-(4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl)-3,6,9-trimethoxydibenzofuran-2-ol |
| 7-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol |
| RefChem:175897 |
| CHEMBL4451266 |
| CHEBI:223072 |
| 7-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzouran-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.6438 | 64.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6582 | 65.82% |
| OATP2B1 inhibitior | - | 0.7225 | 72.25% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.8836 | 88.36% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8783 | 87.83% |
| P-glycoprotein inhibitior | + | 0.8538 | 85.38% |
| P-glycoprotein substrate | + | 0.5605 | 56.05% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4182 | 41.82% |
| CYP3A4 inhibition | - | 0.6078 | 60.78% |
| CYP2C9 inhibition | + | 0.8893 | 88.93% |
| CYP2C19 inhibition | + | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.6434 | 64.34% |
| CYP1A2 inhibition | + | 0.8067 | 80.67% |
| CYP2C8 inhibition | + | 0.7894 | 78.94% |
| CYP inhibitory promiscuity | + | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7137 | 71.37% |
| Skin irritation | - | 0.7954 | 79.54% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7342 | 73.42% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7800 | 78.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9222 | 92.22% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.9389 | 93.89% |
| Androgen receptor binding | + | 0.7418 | 74.18% |
| Thyroid receptor binding | + | 0.7461 | 74.61% |
| Glucocorticoid receptor binding | + | 0.8783 | 87.83% |
| Aromatase binding | + | 0.7337 | 73.37% |
| PPAR gamma | + | 0.7650 | 76.50% |
| Honey bee toxicity | - | 0.7822 | 78.22% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 99.60% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.14% | 98.11% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.24% | 95.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.21% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.12% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.90% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.77% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.87% | 92.62% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 89.23% | 94.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.67% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.06% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.63% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 83.13% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.71% | 89.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.79% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.13% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146685000 |
| LOTUS | LTS0110413 |
| wikiData | Q105013932 |