4-(Furan-3-yl)-12-hydroxy-2,16-dimethyl-13-(methyldisulfanyl)-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
| Internal ID | 474286b4-13bb-4f00-80d6-eb5d382a993c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-(methyldisulfanyl)-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O6S2/c1-19-9-13(11-6-7-25-10-11)26-17(22)12(19)8-15-20(2)14(19)4-5-16(29-28-3)21(20,24)18(23)27-15/h6-7,10,12-16,24H,4-5,8-9H2,1-3H3 |
| InChI Key | URMGJVOOVFNXOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6S2 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.11708089 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-(Furan-3-yl)-12-hydroxy-2,16-dimethyl-13-(methyldisulfanyl)-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bcfe2b70-813c-11ee-9391-cf4d5ae85bef.jpg "2D Structure of 4-(Furan-3-yl)-12-hydroxy-2,16-dimethyl-13-(methyldisulfanyl)-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | - | 0.7015 | 70.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7558 | 75.58% |
| OATP1B3 inhibitior | + | 0.8575 | 85.75% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.6756 | 67.56% |
| P-glycoprotein inhibitior | - | 0.5083 | 50.83% |
| P-glycoprotein substrate | - | 0.5149 | 51.49% |
| CYP3A4 substrate | + | 0.6674 | 66.74% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | + | 0.5295 | 52.95% |
| CYP2C9 inhibition | - | 0.8003 | 80.03% |
| CYP2C19 inhibition | - | 0.7172 | 71.72% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.7077 | 70.77% |
| CYP2C8 inhibition | - | 0.5637 | 56.37% |
| CYP inhibitory promiscuity | - | 0.9359 | 93.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.7095 | 70.95% |
| Skin corrosion | - | 0.8927 | 89.27% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7430 | 74.30% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8737 | 87.37% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7986 | 79.86% |
| Acute Oral Toxicity (c) | III | 0.3344 | 33.44% |
| Estrogen receptor binding | + | 0.8884 | 88.84% |
| Androgen receptor binding | + | 0.7026 | 70.26% |
| Thyroid receptor binding | + | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | + | 0.5560 | 55.60% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.44% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.10% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.34% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.58% | 92.88% |
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 | 73826770 |
| LOTUS | LTS0075093 |
| wikiData | Q104888630 |