4-Demethylcalycopterone
| Internal ID | 8211f0e2-7538-464b-941e-5d99e606cc4a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans |
| IUPAC Name | (1R,5S,7R,13R,20R)-5,11-dihydroxy-10,13,14,15-tetramethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one |
| SMILES (Canonical) | COC1=C2C(=C3C(=C1O)C4(C(=C(C(=O)C5=CCC(OC54O3)C6=CC=CC=C6)OC)OC)OC)C(CC(O2)C7=CC=CC=C7)O |
| SMILES (Isomeric) | COC1=C2C(=C3C(=C1O)[C@]4(C(=C(C(=O)C5=CC[C@@H](O[C@@]54O3)C6=CC=CC=C6)OC)OC)OC)[C@H](C[C@@H](O2)C7=CC=CC=C7)O |
| InChI | InChI=1S/C34H32O10/c1-38-30-27(37)25-28(24-21(35)17-23(42-29(24)30)19-13-9-6-10-14-19)44-34-20(15-16-22(43-34)18-11-7-5-8-12-18)26(36)31(39-2)32(40-3)33(25,34)41-4/h5-15,21-23,35,37H,16-17H2,1-4H3/t21-,22+,23+,33+,34+/m0/s1 |
| InChI Key | FYCQGQNQVPLKBH-HRVMIWGTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H32O10 |
| Molecular Weight | 600.60 g/mol |
| Exact Mass | 600.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| NSC665529 |
| NSC-665529 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7363 | 73.63% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9945 | 99.45% |
| P-glycoprotein inhibitior | + | 0.8606 | 86.06% |
| P-glycoprotein substrate | - | 0.5494 | 54.94% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | + | 0.6042 | 60.42% |
| CYP2C9 inhibition | - | 0.6448 | 64.48% |
| CYP2C19 inhibition | - | 0.5144 | 51.44% |
| CYP2D6 inhibition | - | 0.8165 | 81.65% |
| CYP1A2 inhibition | - | 0.8822 | 88.22% |
| CYP2C8 inhibition | + | 0.7037 | 70.37% |
| CYP inhibitory promiscuity | + | 0.5786 | 57.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7320 | 73.20% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6422 | 64.22% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8049 | 80.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5545 | 55.45% |
| Acute Oral Toxicity (c) | I | 0.3503 | 35.03% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | + | 0.8448 | 84.48% |
| Aromatase binding | + | 0.5491 | 54.91% |
| PPAR gamma | + | 0.8087 | 80.87% |
| Honey bee toxicity | - | 0.7811 | 78.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.59% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.33% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.32% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.23% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.65% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.28% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.88% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.17% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.01% | 93.03% |
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 | 101664523 |
| LOTUS | LTS0080243 |
| wikiData | Q105004423 |