Daldinone C
| Internal ID | 8740c4aa-a2c2-49c9-8b8d-068c7ac0484e |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (2R,11S,12S)-2,7,17-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaene-9,15-dione |
| SMILES (Canonical) | C1CC(=O)C2=C(C=CC3=C2C1C4C3(C5=C(C(=O)C4)C(=CC=C5)O)O)O |
| SMILES (Isomeric) | C1CC(=O)C2=C(C=CC3=C2[C@@H]1[C@H]4[C@@]3(C5=C(C(=O)C4)C(=CC=C5)O)O)O |
| InChI | InChI=1S/C20H16O5/c21-13-3-1-2-10-18(13)16(24)8-12-9-4-6-14(22)19-15(23)7-5-11(17(9)19)20(10,12)25/h1-3,5,7,9,12,21,23,25H,4,6,8H2/t9-,12-,20-/m0/s1 |
| InChI Key | OYRYUFABCKQXTO-TVLKGPQESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (2R,11S,12S)-2,7,17-Trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaene-9,15-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.8225 | 82.25% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9282 | 92.82% |
| OATP2B1 inhibitior | + | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.5963 | 59.63% |
| P-glycoprotein inhibitior | - | 0.8866 | 88.66% |
| P-glycoprotein substrate | - | 0.7789 | 77.89% |
| CYP3A4 substrate | + | 0.5866 | 58.66% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.7482 | 74.82% |
| CYP2C19 inhibition | - | 0.7438 | 74.38% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | + | 0.5512 | 55.12% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.4610 | 46.10% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.6852 | 68.52% |
| Skin irritation | - | 0.6342 | 63.42% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | + | 0.5972 | 59.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7467 | 74.67% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5870 | 58.70% |
| skin sensitisation | - | 0.9060 | 90.60% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4644 | 46.44% |
| Acute Oral Toxicity (c) | III | 0.6523 | 65.23% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.6520 | 65.20% |
| Thyroid receptor binding | - | 0.7145 | 71.45% |
| Glucocorticoid receptor binding | + | 0.8071 | 80.71% |
| Aromatase binding | - | 0.5491 | 54.91% |
| PPAR gamma | + | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.10% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.05% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.03% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.77% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.67% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.21% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.72% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.32% | 93.40% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.25% | 85.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.09% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.25% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.61% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.92% | 82.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.57% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16104916 |
| LOTUS | LTS0160568 |
| wikiData | Q105203516 |