2-(5,6-dihydroxy-2,6-dimethylhept-1-enyl)-7-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
| Internal ID | 12797a94-218c-471d-8cb4-93042a16cbd4 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-(5,6-dihydroxy-2,6-dimethylhept-1-enyl)-7-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one |
| SMILES (Canonical) | CC(=CC1CC2(C(O1)CC3=C(O2)CCC(C3=O)O)C)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | CC(=CC1CC2(C(O1)CC3=C(O2)CCC(C3=O)O)C)CCC(C(C)(C)O)O |
| InChI | InChI=1S/C21H32O6/c1-12(5-8-17(23)20(2,3)25)9-13-11-21(4)18(26-13)10-14-16(27-21)7-6-15(22)19(14)24/h9,13,15,17-18,22-23,25H,5-8,10-11H2,1-4H3 |
| InChI Key | XRNBQGUDUGSWJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(5,6-dihydroxy-2,6-dimethylhept-1-enyl)-7-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/6e103a50-8627-11ee-bc01-0dfab7774a5d.jpg "2D Structure of 2-(5,6-dihydroxy-2,6-dimethylhept-1-enyl)-7-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.5355 | 53.55% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8138 | 81.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6577 | 65.77% |
| P-glycoprotein inhibitior | - | 0.7006 | 70.06% |
| P-glycoprotein substrate | - | 0.5820 | 58.20% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.8692 | 86.92% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8416 | 84.16% |
| CYP2C8 inhibition | - | 0.7247 | 72.47% |
| CYP inhibitory promiscuity | - | 0.9211 | 92.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4870 | 48.70% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9441 | 94.41% |
| Skin irritation | + | 0.6148 | 61.48% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4846 | 48.46% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | I | 0.4067 | 40.67% |
| Estrogen receptor binding | + | 0.5908 | 59.08% |
| Androgen receptor binding | + | 0.6023 | 60.23% |
| Thyroid receptor binding | + | 0.7076 | 70.76% |
| Glucocorticoid receptor binding | + | 0.7979 | 79.79% |
| Aromatase binding | + | 0.5885 | 58.85% |
| PPAR gamma | + | 0.5554 | 55.54% |
| Honey bee toxicity | - | 0.7443 | 74.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 98.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.04% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.29% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.43% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.10% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.03% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.47% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.40% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.47% | 98.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.39% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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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| There are no matching plants. |
| PubChem | 162815795 |
| LOTUS | LTS0220368 |
| wikiData | Q104201279 |