Daldinone F
| Internal ID | 51c8907e-3452-4d78-9820-fe158634ca25 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (2S,11R,12R,15S)-2,7,15,17-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O5/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/h1-3,5,7,9,12,14,21-23,25H,4,6,8H2/t9-,12-,14+,20-/m1/s1 |
| InChI Key | JANZOCFCNANROF-CNVPDMNLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.8441 | 84.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8237 | 82.37% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.5905 | 59.05% |
| P-glycoprotein inhibitior | - | 0.8311 | 83.11% |
| P-glycoprotein substrate | - | 0.6764 | 67.64% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.7983 | 79.83% |
| CYP2C9 inhibition | - | 0.7681 | 76.81% |
| CYP2C19 inhibition | - | 0.6302 | 63.02% |
| CYP2D6 inhibition | - | 0.8512 | 85.12% |
| CYP1A2 inhibition | + | 0.5510 | 55.10% |
| CYP2C8 inhibition | - | 0.6507 | 65.07% |
| CYP inhibitory promiscuity | - | 0.8830 | 88.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5019 | 50.19% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.6847 | 68.47% |
| Skin irritation | - | 0.6060 | 60.60% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | + | 0.6172 | 61.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7164 | 71.64% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5620 | 56.20% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6474 | 64.74% |
| Acute Oral Toxicity (c) | III | 0.7828 | 78.28% |
| Estrogen receptor binding | + | 0.7470 | 74.70% |
| Androgen receptor binding | + | 0.6660 | 66.60% |
| Thyroid receptor binding | - | 0.6071 | 60.71% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.5958 | 59.58% |
| PPAR gamma | + | 0.7713 | 77.13% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.45% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.33% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.19% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.38% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.32% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.34% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.98% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.89% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.68% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.41% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.45% | 95.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588528 |
| LOTUS | LTS0156075 |
| wikiData | Q105123885 |