4-Hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
| Internal ID | 83ae42b0-d4d3-4404-b191-01338327a915 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | 4-hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(CCC=C(C)C)O)C(=CC(=O)O2)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(CCC=C(C)C)O)C(=CC(=O)O2)C4=CC=CC=C4 |
| InChI | InChI=1S/C30H34O6/c1-17(2)10-9-13-30(5,34)23-15-21-27(33)26(22(31)14-18(3)4)29-25(28(21)35-23)20(16-24(32)36-29)19-11-7-6-8-12-19/h6-8,10-12,16,18,23,33-34H,9,13-15H2,1-5H3 |
| InChI Key | PODCVVVHXVSRBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O6 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/e03b8fe0-85de-11ee-8ad8-5fcd54d8aaf2.jpg "2D Structure of 4-Hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6956 | 69.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | - | 0.2701 | 27.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9615 | 96.15% |
| P-glycoprotein inhibitior | + | 0.8168 | 81.68% |
| P-glycoprotein substrate | + | 0.5849 | 58.49% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | + | 0.8425 | 84.25% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.5264 | 52.64% |
| CYP2C9 inhibition | - | 0.6848 | 68.48% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.6924 | 69.24% |
| CYP2C8 inhibition | + | 0.6140 | 61.40% |
| CYP inhibitory promiscuity | - | 0.7875 | 78.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4441 | 44.41% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8785 | 87.85% |
| Skin irritation | - | 0.6386 | 63.86% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | + | 0.5136 | 51.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7188 | 71.88% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5968 | 59.68% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7384 | 73.84% |
| Acute Oral Toxicity (c) | I | 0.7882 | 78.82% |
| Estrogen receptor binding | + | 0.7719 | 77.19% |
| Androgen receptor binding | + | 0.8044 | 80.44% |
| Thyroid receptor binding | + | 0.6378 | 63.78% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.7544 | 75.44% |
| Honey bee toxicity | - | 0.7345 | 73.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.04% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.10% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.94% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.92% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.10% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.60% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.23% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.05% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.46% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.95% | 90.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.53% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49870993 |
| LOTUS | LTS0202369 |
| wikiData | Q105212352 |