(5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate
| Internal ID | 8172c646-de25-4b88-b40e-653f21489aee |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2(C1(C3C=C4C(=CC(=O)O4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC(C2(C1(C3C=C4C(=CC(=O)O4)C(C3C(C2OC(=O)C)OC(=O)C)(C)O)C)O)(C)C |
| InChI | InChI=1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3 |
| InChI Key | XKLBSFHFNUCCKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| DSB18953 |
| MFCD28385962 |
| AKOS032949124 |
| (5,6-diacetoxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f]benzofuran-1-yl) acetate |
![2D Structure of (5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3ad29fb0-85c7-11ee-9416-bbde917ecd18.jpg "2D Structure of (5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.6708 | 67.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7955 | 79.55% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8513 | 85.13% |
| OATP1B3 inhibitior | - | 0.2913 | 29.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5603 | 56.03% |
| BSEP inhibitior | + | 0.6832 | 68.32% |
| P-glycoprotein inhibitior | + | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.6043 | 60.43% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9016 | 90.16% |
| CYP3A4 inhibition | - | 0.6822 | 68.22% |
| CYP2C9 inhibition | - | 0.6775 | 67.75% |
| CYP2C19 inhibition | - | 0.8434 | 84.34% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | + | 0.5230 | 52.30% |
| CYP2C8 inhibition | - | 0.6362 | 63.62% |
| CYP inhibitory promiscuity | - | 0.7524 | 75.24% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4238 | 42.38% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | + | 0.5293 | 52.93% |
| Skin corrosion | - | 0.8578 | 85.78% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5215 | 52.15% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6011 | 60.11% |
| skin sensitisation | - | 0.7780 | 77.80% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5944 | 59.44% |
| Acute Oral Toxicity (c) | III | 0.4521 | 45.21% |
| Estrogen receptor binding | + | 0.7846 | 78.46% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | + | 0.7083 | 70.83% |
| Aromatase binding | + | 0.6889 | 68.89% |
| PPAR gamma | + | 0.6630 | 66.30% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.78% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.65% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.02% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.17% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.67% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.27% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.19% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.58% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75306148 |
| LOTUS | LTS0119623 |
| wikiData | Q105329544 |