Daldinin E
| Internal ID | d4a31522-f69c-494f-8fd4-64de43362ba0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | [(3R,3'R,4R,6'S,7S)-7-acetyloxy-3'-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl] (2E,4E)-2-methylhexa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O9/c1-6-7-8-13(2)22(29)31-21-16-11-19(27)23(5,33-15(4)25)20(28)17(16)12-30-24(21)18(26)10-9-14(3)32-24/h6-8,11-12,14,18,21,26H,9-10H2,1-5H3/b7-6+,13-8+/t14-,18+,21+,23-,24-/m0/s1 |
| InChI Key | KEHOQOMYJLDTRB-VYIZNDCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28O9 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (2E,4E)-Hexa-2,4-dienoic acid, 2-methyl-7S-(acetyloxy)-3\\\',4,4\\\',5\\\',6,6\\\',7,8-octahydro-3\\\'-hydroxy-6\\\',7-dimethyl-6,8-dioxospiro[3H-2-benzopyran-3,2\\\'-[2H]pyran]-4-yl ester |
| InChI=1/C24H28O9/c1-6-7-8-13(2)22(29)31-21-16-11-19(27)23(5,33-15(4)25)20(28)17(16)12-30-24(21)18(26)10-9-14(3)32-24/h6-8,11-12,14,18,21,26H,9-10H2,1-5H3/b7-6+,13-8+/t14-,18+,21+,23-,24-/m0/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.6495 | 64.95% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7522 | 75.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7985 | 79.85% |
| OATP1B3 inhibitior | + | 0.8861 | 88.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.9230 | 92.30% |
| P-glycoprotein inhibitior | + | 0.8417 | 84.17% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7025 | 70.25% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.9483 | 94.83% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.8756 | 87.56% |
| CYP2C8 inhibition | + | 0.5520 | 55.20% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5061 | 50.61% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | + | 0.5113 | 51.13% |
| Skin corrosion | - | 0.8788 | 87.88% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5787 | 57.87% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5267 | 52.67% |
| Acute Oral Toxicity (c) | III | 0.4413 | 44.13% |
| Estrogen receptor binding | + | 0.7820 | 78.20% |
| Androgen receptor binding | + | 0.6797 | 67.97% |
| Thyroid receptor binding | + | 0.6186 | 61.86% |
| Glucocorticoid receptor binding | + | 0.8789 | 87.89% |
| Aromatase binding | + | 0.6012 | 60.12% |
| PPAR gamma | + | 0.7154 | 71.54% |
| Honey bee toxicity | - | 0.7755 | 77.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8862 | 88.62% |
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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.14% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.56% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.16% | 92.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.13% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.94% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.59% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.67% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.84% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 641808 |
| LOTUS | LTS0249662 |
| wikiData | Q105139969 |