Dicerandrol C
| Internal ID | ad69ba2c-b153-4c4e-8f40-271f3c977fa6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,45-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1 |
| InChI Key | KYQPTDIMYDSMHS-ACMZUNAXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C38H38O16 |
| Molecular Weight | 750.70 g/mol |
| Exact Mass | 750.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEBI:65766 |
| (5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate |
| Dicerandrols C |
| CHEMBL507894 |
| DTXSID401336290 |
| 361445-55-8 |
| Q27134253 |
| [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8989 | 89.89% |
| Caco-2 | - | 0.8335 | 83.35% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.8286 | 82.86% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | + | 0.7878 | 78.78% |
| P-glycoprotein substrate | - | 0.6109 | 61.09% |
| CYP3A4 substrate | + | 0.6290 | 62.90% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.9092 | 90.92% |
| CYP2C9 inhibition | - | 0.7248 | 72.48% |
| CYP2C19 inhibition | - | 0.7721 | 77.21% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | + | 0.4469 | 44.69% |
| CYP inhibitory promiscuity | - | 0.5922 | 59.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3956 | 39.56% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5431 | 54.31% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.7533 | 75.33% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.7354 | 73.54% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.8273 | 82.73% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.83% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.19% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11093875 |
| LOTUS | LTS0242226 |
| wikiData | Q105147861 |