Cardinalin 4
| Internal ID | 441b7bd3-cda7-429d-9d30-ac402a225f7d |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | (7R,9S,20R,21R,23S,25S)-19,20,26-trihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),6(11),18,26,28-heptaene-3,5,12,14-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H28O11/c1-9-6-13-17(11(3)40-9)25(34)21-20(24(13)33)27(36)29-22(26(21)35)19-16(39-5)8-14-18(28(19)42-29)30(37)31(38)12(4)41-10(2)7-15(31)23(14)32/h8-12,15,32,37-38H,6-7H2,1-5H3/t9-,10-,11+,12+,15-,31-/m0/s1 |
| InChI Key | VDVOXEOBUAGQNY-MQNKFPQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H28O11 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| RefChem:918067 |
| 5,12,20-trihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo(15.12.0.02,15.04,13.06,11.018,27.020,25)nonacosa-1(17),2(15),4(13),5,11,18(27),28-heptaene-3,14,19,26-tetrone |
| Cardinalin-4 |
| CHEBI:216149 |
| (7R,9S,20R,21R,23S,25S)-19,20,26-trihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(17),2(15),4(13),6(11),18,26,28-heptaene-3,5,12,14-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | - | 0.8196 | 81.96% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6327 | 63.27% |
| OATP2B1 inhibitior | - | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7878 | 78.78% |
| P-glycoprotein inhibitior | + | 0.6584 | 65.84% |
| P-glycoprotein substrate | + | 0.6343 | 63.43% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.6870 | 68.70% |
| CYP2C9 inhibition | - | 0.6426 | 64.26% |
| CYP2C19 inhibition | - | 0.7041 | 70.41% |
| CYP2D6 inhibition | - | 0.8319 | 83.19% |
| CYP1A2 inhibition | - | 0.5782 | 57.82% |
| CYP2C8 inhibition | + | 0.5246 | 52.46% |
| CYP inhibitory promiscuity | - | 0.5557 | 55.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4800 | 48.00% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8874 | 88.74% |
| Skin irritation | - | 0.7259 | 72.59% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | + | 0.5799 | 57.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5787 | 57.87% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8015 | 80.15% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5912 | 59.12% |
| Acute Oral Toxicity (c) | I | 0.4245 | 42.45% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.6999 | 69.99% |
| Thyroid receptor binding | + | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.8178 | 81.78% |
| Aromatase binding | + | 0.7055 | 70.55% |
| PPAR gamma | + | 0.6381 | 63.81% |
| Honey bee toxicity | - | 0.6897 | 68.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 99.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.57% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.30% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.36% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.46% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.23% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.31% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.79% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.26% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.06% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.03% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
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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| PubChem | 135415254 |
| LOTUS | LTS0114767 |
| wikiData | Q77499055 |