Cylindrofridin C
| Internal ID | fe52e6f8-d6ad-4b33-a556-c920e25b8325 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | [(1R,2S,7S)-7-[4-[(1R,2S)-1-acetyloxy-7-chloro-2-methylundecyl]-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate |
| SMILES (Canonical) | CCCCC(CCCCC(C)C(C1=CC(=CC(=C1)O)O)OC(=O)C)C2=C(C=C(C=C2O)C(C(C)CCCCC(CCCC)Cl)OC(=O)C)O |
| SMILES (Isomeric) | CCCC[C@@H](CCCC[C@H](C)[C@H](C1=CC(=CC(=C1)O)O)OC(=O)C)C2=C(C=C(C=C2O)[C@@H]([C@@H](C)CCCCC(CCCC)Cl)OC(=O)C)O |
| InChI | InChI=1S/C40H61ClO8/c1-7-9-17-30(18-13-11-15-26(3)39(48-28(5)42)31-21-34(44)25-35(45)22-31)38-36(46)23-32(24-37(38)47)40(49-29(6)43)27(4)16-12-14-20-33(41)19-10-8-2/h21-27,30,33,39-40,44-47H,7-20H2,1-6H3/t26-,27-,30-,33?,39+,40+/m0/s1 |
| InChI Key | GTRRNAAYKNENPF-ZQUJOIDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H61ClO8 |
| Molecular Weight | 705.40 g/mol |
| Exact Mass | 704.4054966 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 10.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 23 |
| CHEMBL3786089 |
| DTXSID801335056 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.8410 | 84.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8913 | 89.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.8237 | 82.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein substrate | - | 0.5347 | 53.47% |
| CYP3A4 substrate | + | 0.5957 | 59.57% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.5819 | 58.19% |
| CYP2C9 inhibition | + | 0.5561 | 55.61% |
| CYP2C19 inhibition | - | 0.5072 | 50.72% |
| CYP2D6 inhibition | - | 0.7936 | 79.36% |
| CYP1A2 inhibition | - | 0.5673 | 56.73% |
| CYP2C8 inhibition | + | 0.4501 | 45.01% |
| CYP inhibitory promiscuity | - | 0.5060 | 50.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7341 | 73.41% |
| Carcinogenicity (trinary) | Non-required | 0.7260 | 72.60% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.8100 | 81.00% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6923 | 69.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5022 | 50.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.8711 | 87.11% |
| Acute Oral Toxicity (c) | II | 0.4412 | 44.12% |
| Estrogen receptor binding | + | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.7810 | 78.10% |
| Thyroid receptor binding | - | 0.5093 | 50.93% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.6268 | 62.68% |
| PPAR gamma | + | 0.6654 | 66.54% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.68% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.33% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 86.61% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.46% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.92% | 97.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.21% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.21% | 96.95% |
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 | 127032791 |
| LOTUS | LTS0147845 |
| wikiData | Q104246185 |