Daldinin D
| Internal ID | 5b82a7e3-f1f6-4edd-8a79-7930f713d5c5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | [(3R,3'R,4R,6'S,7S)-4,7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-3'-yl] acetate |
| SMILES (Canonical) | CC1CCC(C2(O1)C(C3=CC(=O)C(C(=O)C3=CO2)(C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@]2(O1)[C@@H](C3=CC(=O)[C@](C(=O)C3=CO2)(C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C21H24O10/c1-10-6-7-17(28-11(2)22)21(30-10)19(29-12(3)23)14-8-16(25)20(5,31-13(4)24)18(26)15(14)9-27-21/h8-10,17,19H,6-7H2,1-5H3/t10-,17+,19+,20-,21-/m0/s1 |
| InChI Key | FHJLYQODAHDGIV-YNDOHWJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| [(3R,3'R,4R,6'S,7S)-4,7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-3'-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.6138 | 61.38% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7193 | 71.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7375 | 73.75% |
| P-glycoprotein inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein substrate | - | 0.6776 | 67.76% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.6948 | 69.48% |
| CYP2C9 inhibition | - | 0.9376 | 93.76% |
| CYP2C19 inhibition | - | 0.9370 | 93.70% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.6362 | 63.62% |
| CYP2C8 inhibition | + | 0.5552 | 55.52% |
| CYP inhibitory promiscuity | - | 0.8854 | 88.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4905 | 49.05% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | + | 0.5118 | 51.18% |
| Skin corrosion | - | 0.8507 | 85.07% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5482 | 54.82% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6053 | 60.53% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.6827 | 68.27% |
| Thyroid receptor binding | + | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.8339 | 83.39% |
| Aromatase binding | + | 0.6253 | 62.53% |
| PPAR gamma | + | 0.7861 | 78.61% |
| Honey bee toxicity | - | 0.8032 | 80.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9395 | 93.95% |
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 | 98.47% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.96% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.39% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.65% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.19% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.37% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
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 | 11144599 |
| LOTUS | LTS0263956 |
| wikiData | Q104995293 |