(-)-Caesalpinolide C
| Internal ID | 5374fa0e-d918-4e65-aa3b-34b7b4a70ce1 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (4aS,5R,6aS,7R,10aR,11aS,11bR)-5,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one |
| SMILES (Canonical) | CC1C2CC(C3C(CCCC3(C2CC4(C1=CC(=O)O4)O)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)O)(CCCC3(C)C)C)O |
| InChI | InChI=1S/C20H30O4/c1-11-12-8-15(21)17-18(2,3)6-5-7-19(17,4)14(12)10-20(23)13(11)9-16(22)24-20/h9,11-12,14-15,17,21,23H,5-8,10H2,1-4H3/t11-,12+,14+,15-,17+,19-,20-/m1/s1 |
| InChI Key | QEMZAEJTEVBQAN-LBLADREPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL4857380 |
| DTXSID10904904 |
| 1132772-44-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.6866 | 68.66% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7032 | 70.32% |
| OATP2B1 inhibitior | - | 0.8683 | 86.83% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4833 | 48.33% |
| P-glycoprotein inhibitior | - | 0.7158 | 71.58% |
| P-glycoprotein substrate | - | 0.7550 | 75.50% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.7459 | 74.59% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.6774 | 67.74% |
| CYP2C8 inhibition | - | 0.7731 | 77.31% |
| CYP inhibitory promiscuity | - | 0.8894 | 88.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4631 | 46.31% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | + | 0.5952 | 59.52% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6794 | 67.94% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5362 | 53.62% |
| skin sensitisation | - | 0.7302 | 73.02% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6371 | 63.71% |
| Acute Oral Toxicity (c) | I | 0.5072 | 50.72% |
| Estrogen receptor binding | + | 0.8126 | 81.26% |
| Androgen receptor binding | + | 0.6778 | 67.78% |
| Thyroid receptor binding | + | 0.7603 | 76.03% |
| Glucocorticoid receptor binding | + | 0.8375 | 83.75% |
| Aromatase binding | + | 0.7611 | 76.11% |
| PPAR gamma | + | 0.5746 | 57.46% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 98.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.64% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.99% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.06% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.43% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42603808 |
| LOTUS | LTS0173122 |
| wikiData | Q81983345 |