Daldinone D
| Internal ID | 144a1752-434e-4a9f-b4e4-f85e0ca4ea3a |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (2R,11S,12S,15S)-2,7,17-trihydroxy-15-methoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaen-9-one |
| SMILES (Canonical) | COC1CCC2C3CC(=O)C4=C(C3(C5=C2C1=C(C=C5)O)O)C=CC=C4O |
| SMILES (Isomeric) | CO[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C([C@@]3(C5=C2C1=C(C=C5)O)O)C=CC=C4O |
| InChI | InChI=1S/C21H20O5/c1-26-17-8-5-10-13-9-16(24)19-11(3-2-4-14(19)22)21(13,25)12-6-7-15(23)20(17)18(10)12/h2-4,6-7,10,13,17,22-23,25H,5,8-9H2,1H3/t10-,13-,17-,21-/m0/s1 |
| InChI Key | KILVFQPOBUNVMF-PQYYAGPLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (2R,11S,12S,15S)-2,7,17-Trihydroxy-15-methoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaen-9-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.6655 | 66.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8856 | 88.56% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.6338 | 63.38% |
| P-glycoprotein inhibitior | - | 0.6797 | 67.97% |
| P-glycoprotein substrate | - | 0.6111 | 61.11% |
| CYP3A4 substrate | + | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8101 | 81.01% |
| CYP3A4 inhibition | - | 0.8237 | 82.37% |
| CYP2C9 inhibition | - | 0.8230 | 82.30% |
| CYP2C19 inhibition | - | 0.6330 | 63.30% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | + | 0.8212 | 82.12% |
| CYP2C8 inhibition | + | 0.4759 | 47.59% |
| CYP inhibitory promiscuity | - | 0.8650 | 86.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8220 | 82.20% |
| Carcinogenicity (trinary) | Non-required | 0.4933 | 49.33% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | + | 0.5602 | 56.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6209 | 62.09% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5163 | 51.63% |
| skin sensitisation | - | 0.9406 | 94.06% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6608 | 66.08% |
| Acute Oral Toxicity (c) | III | 0.6150 | 61.50% |
| Estrogen receptor binding | + | 0.7284 | 72.84% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | - | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.8908 | 89.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 98.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.45% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.43% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.00% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.52% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.84% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.73% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.02% | 93.99% |
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 | 16104915 |
| LOTUS | LTS0157642 |
| wikiData | Q105141581 |