Tetrapetalone C
| Internal ID | ced38afb-b43a-4ec7-afa1-fadebaff3e21 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (4R,6S,9S,10R,11S,16S)-6-ethyl-4,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-triene-3,5,14-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33NO8/c1-6-25-11-12(2)20-13(3)21(35-19-8-7-17(29)14(4)34-19)16-9-15(28)10-18(26(16,20)33)27(25)23(31)24(5,32)22(25)30/h9-11,13-14,17,19-21,29,32-33H,6-8H2,1-5H3/t13-,14-,17-,19+,20-,21+,24-,25+,26+/m1/s1 |
| InChI Key | YPOBBZYXYSNZKF-KAWSAFBHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H33NO8 |
| Molecular Weight | 487.50 g/mol |
| Exact Mass | 487.22061701 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (4R,6S,9S,10R,11S,16S)-6-Ethyl-4,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-triene-3,5,14-trione |
| (4R,6S,9S,10R,11S,16S)-6-ethyl-4,16-dihydroxy-11-((2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-2-azatetracyclo(7.6.1.02,6.012,16)hexadeca-1(15),7,12-triene-3,5,14-trione |
| RefChem:188832 |
| SCHEMBL29885521 |
| CHEBI:197971 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9338 | 93.38% |
| Caco-2 | - | 0.6716 | 67.16% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5779 | 57.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7681 | 76.81% |
| BSEP inhibitior | + | 0.8302 | 83.02% |
| P-glycoprotein inhibitior | + | 0.6409 | 64.09% |
| P-glycoprotein substrate | + | 0.6463 | 64.63% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8085 | 80.85% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.8146 | 81.46% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.8334 | 83.34% |
| CYP2C8 inhibition | + | 0.4507 | 45.07% |
| CYP inhibitory promiscuity | - | 0.6389 | 63.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4848 | 48.48% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7308 | 73.08% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6586 | 65.86% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | + | 0.7374 | 73.74% |
| Androgen receptor binding | + | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.6396 | 63.96% |
| Glucocorticoid receptor binding | + | 0.8263 | 82.63% |
| Aromatase binding | + | 0.6687 | 66.87% |
| PPAR gamma | + | 0.5891 | 58.91% |
| Honey bee toxicity | - | 0.8329 | 83.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7282 | 72.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.06% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.06% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.50% | 91.49% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.90% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.51% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.25% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.30% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.69% | 96.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.90% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.23% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.92% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11755199 |
| LOTUS | LTS0215562 |
| wikiData | Q75057290 |