9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
| Internal ID | 5376a14f-e6d0-4ea6-9c3f-749455196af8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C(=C\COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/CC[C@@H](C(C)(C)O)O |
| InChI | InChI=1S/C21H24O6/c1-13(4-6-16(22)21(2,3)24)8-10-26-20-18-15(9-11-25-18)12-14-5-7-17(23)27-19(14)20/h5,7-9,11-12,16,22,24H,4,6,10H2,1-3H3/b13-8+/t16-/m0/s1 |
| InChI Key | HWQSPRJGHSGSPF-OIQJVACTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/07/9-e6s-67-dihydroxy-37-dimethyloct-2-enoxyfuro32-gchromen-7-one.jpg "2D Structure of 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | - | 0.5583 | 55.83% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8602 | 86.02% |
| OATP2B1 inhibitior | - | 0.7212 | 72.12% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.8516 | 85.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | + | 0.6913 | 69.13% |
| P-glycoprotein substrate | - | 0.7290 | 72.90% |
| CYP3A4 substrate | + | 0.5344 | 53.44% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8130 | 81.30% |
| CYP3A4 inhibition | - | 0.6863 | 68.63% |
| CYP2C9 inhibition | - | 0.6545 | 65.45% |
| CYP2C19 inhibition | - | 0.6596 | 65.96% |
| CYP2D6 inhibition | - | 0.8016 | 80.16% |
| CYP1A2 inhibition | - | 0.5397 | 53.97% |
| CYP2C8 inhibition | - | 0.5826 | 58.26% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9044 | 90.44% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8496 | 84.96% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7836 | 78.36% |
| Acute Oral Toxicity (c) | I | 0.5434 | 54.34% |
| Estrogen receptor binding | + | 0.7761 | 77.61% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | + | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | + | 0.8310 | 83.10% |
| Aromatase binding | + | 0.7213 | 72.13% |
| PPAR gamma | + | 0.8865 | 88.65% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 97.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.09% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.02% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.13% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.23% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.56% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.78% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.25% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.06% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.01% | 100.00% |
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 | 92475864 |
| NPASS | NPC189095 |
| LOTUS | LTS0227546 |
| wikiData | Q105034789 |