4-Hydroxy-2-(7-hydroxy-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene-8-carbonyl)-6-methoxybenzaldehyde
| Internal ID | 100ef6c7-5874-4489-bfe0-75174332d40c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 4-hydroxy-2-(7-hydroxy-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene-8-carbonyl)-6-methoxybenzaldehyde |
| SMILES (Canonical) | CC1COC2(C1CC3=C(O2)C(=C(C=C3C)O)C(=O)C4=C(C(=CC(=C4)O)OC)C=O)C |
| SMILES (Isomeric) | CC1COC2(C1CC3=C(O2)C(=C(C=C3C)O)C(=O)C4=C(C(=CC(=C4)O)OC)C=O)C |
| InChI | InChI=1S/C23H24O7/c1-11-5-18(26)20(21(27)15-6-13(25)7-19(28-4)16(15)9-24)22-14(11)8-17-12(2)10-29-23(17,3)30-22/h5-7,9,12,17,25-26H,8,10H2,1-4H3 |
| InChI Key | CCRDXZGFEZQDRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O7 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-2-(7-hydroxy-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene-8-carbonyl)-6-methoxybenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/a0a285e0-86fe-11ee-9de8-077bd16e26e8.jpg "2D Structure of 4-Hydroxy-2-(7-hydroxy-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene-8-carbonyl)-6-methoxybenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | + | 0.6184 | 61.84% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8238 | 82.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | + | 0.6773 | 67.73% |
| P-glycoprotein substrate | + | 0.5310 | 53.10% |
| CYP3A4 substrate | + | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8092 | 80.92% |
| CYP3A4 inhibition | - | 0.6008 | 60.08% |
| CYP2C9 inhibition | - | 0.6654 | 66.54% |
| CYP2C19 inhibition | - | 0.7755 | 77.55% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.5503 | 55.03% |
| CYP2C8 inhibition | + | 0.7873 | 78.73% |
| CYP inhibitory promiscuity | - | 0.7945 | 79.45% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7075 | 70.75% |
| Skin irritation | - | 0.8183 | 81.83% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.5192 | 51.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5979 | 59.79% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4534 | 45.34% |
| Acute Oral Toxicity (c) | III | 0.4106 | 41.06% |
| Estrogen receptor binding | + | 0.8756 | 87.56% |
| Androgen receptor binding | + | 0.6730 | 67.30% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.9013 | 90.13% |
| Aromatase binding | + | 0.6829 | 68.29% |
| PPAR gamma | + | 0.7533 | 75.33% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.76% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.06% | 92.94% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.80% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.30% | 95.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.16% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.49% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.94% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.92% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.55% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588526 |
| LOTUS | LTS0216143 |
| wikiData | Q103817617 |