3-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
| Internal ID | cca3fd9a-bac7-4743-b7ff-02b5953a419a |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one |
| SMILES (Canonical) | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C(=CC3=CC(=C(C=C3)O)CC=C(C)C)OC2=O)O)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C(=CC3=CC(=C(C=C3)O)CC=C(C)C)OC2=O)O)C |
| InChI | InChI=1S/C27H28O6/c1-15(2)5-8-18-11-17(7-10-21(18)28)12-24-26(31)25(27(32)33-24)20-13-19(9-6-16(3)4)22(29)14-23(20)30/h5-7,10-14,28-31H,8-9H2,1-4H3 |
| InChI Key | IAHWCROWFXOMDG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H28O6 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/301bb110-823f-11ee-bd3f-4144d8328694.jpg "2D Structure of 3-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.7022 | 70.22% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6971 | 69.71% |
| OATP2B1 inhibitior | + | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.8541 | 85.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.7996 | 79.96% |
| P-glycoprotein substrate | - | 0.8803 | 88.03% |
| CYP3A4 substrate | - | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.6467 | 64.67% |
| CYP2C9 inhibition | + | 0.8307 | 83.07% |
| CYP2C19 inhibition | + | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.8301 | 83.01% |
| CYP1A2 inhibition | + | 0.6975 | 69.75% |
| CYP2C8 inhibition | - | 0.7650 | 76.50% |
| CYP inhibitory promiscuity | + | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.5066 | 50.66% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.6342 | 63.42% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7251 | 72.51% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6943 | 69.43% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6869 | 68.69% |
| Acute Oral Toxicity (c) | III | 0.5727 | 57.27% |
| Estrogen receptor binding | + | 0.9422 | 94.22% |
| Androgen receptor binding | + | 0.7874 | 78.74% |
| Thyroid receptor binding | + | 0.7325 | 73.25% |
| Glucocorticoid receptor binding | + | 0.8384 | 83.84% |
| Aromatase binding | + | 0.7482 | 74.82% |
| PPAR gamma | + | 0.8919 | 89.19% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 99.55% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.00% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.65% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.57% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.59% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.32% | 91.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.73% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.30% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.18% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.42% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 76178391 |
| LOTUS | LTS0143112 |
| wikiData | Q77490124 |