(7S,8R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
| Internal ID | 0fa856d6-e2cd-4cdd-8df4-6e64bd948cbe |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (7S,8R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C(/C)\C=C\C1=CC2=C(C(=O)[C@@]([C@@H](C2=CO1)O)(C)O)Cl |
| InChI | InChI=1S/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8-/t11-,17+,19-/m0/s1 |
| InChI Key | ZFOBGKZKFOAYTR-BNWAYANDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23ClO4 |
| Molecular Weight | 350.80 g/mol |
| Exact Mass | 350.1284869 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (7S,8R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/00797080-8629-11ee-b532-e581e5bb37b6.jpg "2D Structure of (7S,8R)-5-chloro-3-[(1E,3Z,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.5144 | 51.44% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8109 | 81.09% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8999 | 89.99% |
| P-glycoprotein inhibitior | - | 0.7649 | 76.49% |
| P-glycoprotein substrate | - | 0.6978 | 69.78% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.7723 | 77.23% |
| CYP2C9 inhibition | - | 0.6902 | 69.02% |
| CYP2C19 inhibition | - | 0.7004 | 70.04% |
| CYP2D6 inhibition | - | 0.8613 | 86.13% |
| CYP1A2 inhibition | - | 0.7462 | 74.62% |
| CYP2C8 inhibition | - | 0.6340 | 63.40% |
| CYP inhibitory promiscuity | - | 0.5337 | 53.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8619 | 86.19% |
| Carcinogenicity (trinary) | Danger | 0.4769 | 47.69% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.5893 | 58.93% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7228 | 72.28% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5619 | 56.19% |
| skin sensitisation | - | 0.7146 | 71.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6465 | 64.65% |
| Acute Oral Toxicity (c) | III | 0.5336 | 53.36% |
| Estrogen receptor binding | + | 0.8731 | 87.31% |
| Androgen receptor binding | + | 0.5909 | 59.09% |
| Thyroid receptor binding | + | 0.7396 | 73.96% |
| Glucocorticoid receptor binding | + | 0.7373 | 73.73% |
| Aromatase binding | + | 0.7286 | 72.86% |
| PPAR gamma | + | 0.8308 | 83.08% |
| Honey bee toxicity | - | 0.7954 | 79.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 | 96.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.72% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.16% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.31% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.74% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.68% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.43% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.12% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.37% | 96.61% |
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 | 162910670 |
| LOTUS | LTS0034189 |
| wikiData | Q105374492 |