Prenylcandidusin D
| Internal ID | 97a5c26b-c230-48e6-b6f9-981c4296b553 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 7,10-dimethoxy-3,3-dimethyl-9-phenyl-[1]benzofuro[2,3-f]chromen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H22O5/c1-25(2)11-10-15-21-17(12-18(26)22(15)30-25)20-19(27-3)13-16(14-8-6-5-7-9-14)23(28-4)24(20)29-21/h5-13,26H,1-4H3 |
| InChI Key | QZCAIMSZIHYOSU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H22O5 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 61.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL4475471 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6533 | 65.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7542 | 75.42% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9620 | 96.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein substrate | - | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.6132 | 61.32% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7174 | 71.74% |
| CYP3A4 inhibition | + | 0.8573 | 85.73% |
| CYP2C9 inhibition | + | 0.5131 | 51.31% |
| CYP2C19 inhibition | + | 0.8395 | 83.95% |
| CYP2D6 inhibition | - | 0.6231 | 62.31% |
| CYP1A2 inhibition | - | 0.5726 | 57.26% |
| CYP2C8 inhibition | + | 0.8122 | 81.22% |
| CYP inhibitory promiscuity | + | 0.8571 | 85.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.6218 | 62.18% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.5591 | 55.91% |
| Skin irritation | - | 0.7875 | 78.75% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8086 | 80.86% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6112 | 61.12% |
| skin sensitisation | - | 0.8202 | 82.02% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7042 | 70.42% |
| Acute Oral Toxicity (c) | II | 0.4548 | 45.48% |
| Estrogen receptor binding | + | 0.9179 | 91.79% |
| Androgen receptor binding | + | 0.7720 | 77.20% |
| Thyroid receptor binding | + | 0.8219 | 82.19% |
| Glucocorticoid receptor binding | + | 0.7961 | 79.61% |
| Aromatase binding | + | 0.6299 | 62.99% |
| PPAR gamma | + | 0.8133 | 81.33% |
| Honey bee toxicity | - | 0.7505 | 75.05% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9593 | 95.93% |
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 | 99.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.60% | 93.99% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.52% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.50% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.29% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.31% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.96% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.94% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.54% | 95.50% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.17% | 94.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.84% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.00% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.39% | 94.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.45% | 98.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.90% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.48% | 93.31% |
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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| PubChem | 146684997 |
| LOTUS | LTS0007501 |
| wikiData | Q105231715 |