Dalesconol C
| Internal ID | 9a3501e0-5ec6-48a7-b9cd-dc729648c383 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (2S,11R)-5,7,15,26,28-pentahydroxyheptacyclo[19.7.1.02,11.02,20.03,8.014,19.025,29]nonacosa-1(28),3(8),4,6,14(19),15,17,20,22,25(29),26-undecaene-9,13,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H18O8/c30-12-8-15-25(20(35)9-12)19(34)7-11-6-18(33)23-13(2-1-3-16(23)31)27-14-4-5-17(32)26-21(36)10-22(37)28(24(14)26)29(11,15)27/h1-5,8-11,30-31,35-37H,6-7H2/t11-,29+/m1/s1 |
| InChI Key | QLGYDICHGCFAJK-BFHBOCCVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H18O8 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.8153 | 81.53% |
| Blood Brain Barrier | - | 0.6629 | 66.29% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7579 | 75.79% |
| OATP2B1 inhibitior | - | 0.5624 | 56.24% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.5268 | 52.68% |
| P-glycoprotein inhibitior | - | 0.7390 | 73.90% |
| P-glycoprotein substrate | - | 0.5331 | 53.31% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.6448 | 64.48% |
| CYP2C9 inhibition | + | 0.7320 | 73.20% |
| CYP2C19 inhibition | + | 0.5550 | 55.50% |
| CYP2D6 inhibition | - | 0.7189 | 71.89% |
| CYP1A2 inhibition | + | 0.7115 | 71.15% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | + | 0.6442 | 64.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.4739 | 47.39% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.7152 | 71.52% |
| Skin irritation | - | 0.5913 | 59.13% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5578 | 55.78% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.6785 | 67.85% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7687 | 76.87% |
| Acute Oral Toxicity (c) | III | 0.3650 | 36.50% |
| Estrogen receptor binding | + | 0.6724 | 67.24% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | - | 0.6637 | 66.37% |
| Glucocorticoid receptor binding | + | 0.7084 | 70.84% |
| Aromatase binding | - | 0.6644 | 66.44% |
| PPAR gamma | + | 0.8916 | 89.16% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 96.15% | 96.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.32% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.15% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.59% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.52% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.00% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.56% | 97.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.48% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.86% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.99% | 85.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.86% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.69% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.05% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.71% | 91.49% |
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 | 139588339 |
| LOTUS | LTS0249243 |
| wikiData | Q105223574 |