6-Acetyl-16-hydroxy-1,5-dimethyl-13,18-dioxahexacyclo[10.7.1.02,10.05,9.015,20.017,19]icosa-2(10),12(20),14-trien-11-one
| Internal ID | ee7a334a-6d19-47c6-bcbc-1182b998d885 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6-acetyl-16-hydroxy-1,5-dimethyl-13,18-dioxahexacyclo[10.7.1.02,10.05,9.015,20.017,19]icosa-2(10),12(20),14-trien-11-one |
| SMILES (Canonical) | CC(=O)C1CCC2C1(CCC3=C2C(=O)C4=C5C3(C6C(O6)C(C5=CO4)O)C)C |
| SMILES (Isomeric) | CC(=O)C1CCC2C1(CCC3=C2C(=O)C4=C5C3(C6C(O6)C(C5=CO4)O)C)C |
| InChI | InChI=1S/C22H24O5/c1-9(23)11-4-5-12-14-13(6-7-21(11,12)2)22(3)15-10(8-26-18(15)17(14)25)16(24)19-20(22)27-19/h8,11-12,16,19-20,24H,4-7H2,1-3H3 |
| InChI Key | JQHSHPAZNWYGEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O5 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 80.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Acetyl-16-hydroxy-1,5-dimethyl-13,18-dioxahexacyclo[10.7.1.02,10.05,9.015,20.017,19]icosa-2(10),12(20),14-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/9cec07a0-8006-11ee-9984-fbe2c343d3ea.jpg "2D Structure of 6-Acetyl-16-hydroxy-1,5-dimethyl-13,18-dioxahexacyclo[10.7.1.02,10.05,9.015,20.017,19]icosa-2(10),12(20),14-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6053 | 60.53% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7908 | 79.08% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5314 | 53.14% |
| BSEP inhibitior | - | 0.5530 | 55.30% |
| P-glycoprotein inhibitior | - | 0.6038 | 60.38% |
| P-glycoprotein substrate | - | 0.6928 | 69.28% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.7856 | 78.56% |
| CYP2C9 inhibition | - | 0.6985 | 69.85% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | + | 0.6637 | 66.37% |
| CYP2C8 inhibition | - | 0.6247 | 62.47% |
| CYP inhibitory promiscuity | - | 0.7928 | 79.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4681 | 46.81% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.5972 | 59.72% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7665 | 76.65% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5723 | 57.23% |
| skin sensitisation | - | 0.7766 | 77.66% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5348 | 53.48% |
| Acute Oral Toxicity (c) | III | 0.3933 | 39.33% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.6620 | 66.20% |
| Thyroid receptor binding | + | 0.5462 | 54.62% |
| Glucocorticoid receptor binding | + | 0.8630 | 86.30% |
| Aromatase binding | + | 0.6470 | 64.70% |
| PPAR gamma | + | 0.6253 | 62.53% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.46% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.10% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.69% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.25% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.91% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.48% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.95% | 97.05% |
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 | 163064238 |
| LOTUS | LTS0272847 |
| wikiData | Q104169775 |