4-Chloro-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
| Internal ID | dcd79bb9-0864-4318-a685-0a376702d7ea |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 4-chloro-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23ClO5/c1-14(2)6-9(18)8-5-10-16(20,13(17)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,19-20H,5-7H2,1-4H3 |
| InChI Key | MXWYBIVSOJBCAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23ClO5 |
| Molecular Weight | 330.80 g/mol |
| Exact Mass | 330.1234015 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/61fb0170-8577-11ee-a4dc-ef3da20b30b8.jpg "2D Structure of 4-Chloro-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7719 | 77.19% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8638 | 86.38% |
| P-glycoprotein inhibitior | - | 0.8170 | 81.70% |
| P-glycoprotein substrate | - | 0.7580 | 75.80% |
| CYP3A4 substrate | + | 0.6116 | 61.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.9139 | 91.39% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.8720 | 87.20% |
| CYP2C8 inhibition | - | 0.8350 | 83.50% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.4622 | 46.22% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8769 | 87.69% |
| Skin irritation | - | 0.6111 | 61.11% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7268 | 72.68% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5525 | 55.25% |
| skin sensitisation | - | 0.7624 | 76.24% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8291 | 82.91% |
| Acute Oral Toxicity (c) | I | 0.3352 | 33.52% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | - | 0.5243 | 52.43% |
| Thyroid receptor binding | + | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | + | 0.8060 | 80.60% |
| Aromatase binding | - | 0.5220 | 52.20% |
| PPAR gamma | + | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 95.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.46% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.84% | 97.25% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 89.61% | 88.84% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.74% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.41% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.17% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.51% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.43% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.11% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.56% | 96.21% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.28% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.26% | 89.63% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.19% | 98.00% |
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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| There are no matching plants. |
| PubChem | 139587006 |
| LOTUS | LTS0214897 |
| wikiData | Q77519303 |