Chaetochiversin A
| Internal ID | 168d1aeb-1192-4927-822e-a6d767e18429 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 5-chloro-6,8-dihydroxy-3-[(1E,3Z)-4-[(2R,3R)-3-[(2R)-2-hydroxypropyl]oxiran-2-yl]buta-1,3-dienyl]isochromen-1-one |
| SMILES (Canonical) | CC(CC1C(O1)C=CC=CC2=CC3=C(C(=CC(=C3Cl)O)O)C(=O)O2)O |
| SMILES (Isomeric) | C[C@H](C[C@@H]1[C@H](O1)/C=C\C=C\C2=CC3=C(C(=CC(=C3Cl)O)O)C(=O)O2)O |
| InChI | InChI=1S/C18H17ClO6/c1-9(20)6-15-14(25-15)5-3-2-4-10-7-11-16(18(23)24-10)12(21)8-13(22)17(11)19/h2-5,7-9,14-15,20-22H,6H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 |
| InChI Key | CAMTVDHHRVKTTB-GTMNPGAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17ClO6 |
| Molecular Weight | 364.80 g/mol |
| Exact Mass | 364.0713660 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | - | 0.7029 | 70.29% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4715 | 47.15% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9004 | 90.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | - | 0.6244 | 62.44% |
| P-glycoprotein substrate | - | 0.6622 | 66.22% |
| CYP3A4 substrate | + | 0.6049 | 60.49% |
| CYP2C9 substrate | + | 0.6369 | 63.69% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | + | 0.6101 | 61.01% |
| CYP2C9 inhibition | - | 0.6237 | 62.37% |
| CYP2C19 inhibition | - | 0.8245 | 82.45% |
| CYP2D6 inhibition | - | 0.8250 | 82.50% |
| CYP1A2 inhibition | - | 0.7977 | 79.77% |
| CYP2C8 inhibition | - | 0.6301 | 63.01% |
| CYP inhibitory promiscuity | - | 0.5636 | 56.36% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8357 | 83.57% |
| Carcinogenicity (trinary) | Danger | 0.6439 | 64.39% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | - | 0.6666 | 66.66% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5265 | 52.65% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7217 | 72.17% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7963 | 79.63% |
| Acute Oral Toxicity (c) | II | 0.3654 | 36.54% |
| Estrogen receptor binding | + | 0.8897 | 88.97% |
| Androgen receptor binding | + | 0.6971 | 69.71% |
| Thyroid receptor binding | + | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.8442 | 84.42% |
| Aromatase binding | + | 0.7814 | 78.14% |
| PPAR gamma | + | 0.8843 | 88.43% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6327 | 63.27% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.39% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.41% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.24% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.70% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.33% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.12% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.97% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.49% | 90.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.26% | 92.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101402551 |
| LOTUS | LTS0001394 |
| wikiData | Q75067127 |