3-O-butyl-4a,10a-dihydrofusarubin A
| Internal ID | 366d3f9a-506a-480e-af45-db3b42ff0593 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3R,4aR,10aS)-3-butoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O7/c1-4-5-6-25-19(2)8-10-11(9-26-19)17(22)14-12(20)7-13(24-3)18(23)15(14)16(10)21/h7,10-11,20,23H,4-6,8-9H2,1-3H3/t10-,11-,19-/m1/s1 |
| InChI Key | ONIQHUHABMOEFM-XCJKDKRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8851 | 88.51% |
| Caco-2 | + | 0.6564 | 65.64% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7815 | 78.15% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | + | 0.8970 | 89.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7612 | 76.12% |
| P-glycoprotein inhibitior | - | 0.7591 | 75.91% |
| P-glycoprotein substrate | + | 0.5204 | 52.04% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.7774 | 77.74% |
| CYP2C9 inhibition | - | 0.9254 | 92.54% |
| CYP2C19 inhibition | + | 0.5051 | 50.51% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | - | 0.5595 | 55.95% |
| CYP2C8 inhibition | + | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | - | 0.8721 | 87.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7007 | 70.07% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8564 | 85.64% |
| Skin irritation | - | 0.8548 | 85.48% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7952 | 79.52% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | - | 0.9176 | 91.76% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4536 | 45.36% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | + | 0.8546 | 85.46% |
| Androgen receptor binding | + | 0.7844 | 78.44% |
| Thyroid receptor binding | + | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.8940 | 89.40% |
| Aromatase binding | + | 0.6076 | 60.76% |
| PPAR gamma | + | 0.6801 | 68.01% |
| Honey bee toxicity | - | 0.9189 | 91.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.94% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.96% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.78% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.62% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.98% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.38% | 98.59% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.55% | 80.78% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.38% | 82.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.94% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
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 | 102190215 |
| LOTUS | LTS0052796 |
| wikiData | Q75069547 |