8-Chloro-10,13,14-trimethyl-5-(3-methylpent-1-enyl)-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
| Internal ID | 0dc3a71e-cd5b-4c35-8ed7-5133f1426d3b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 8-chloro-10,13,14-trimethyl-5-(3-methylpent-1-enyl)-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C4=C(O3)C(C(OC4=O)C)C)C)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C4=C(O3)C(C(OC4=O)C)C)C)Cl |
| InChI | InChI=1S/C23H25ClO5/c1-6-11(2)7-8-14-9-15-16(10-27-14)18-17-20(12(3)13(4)28-22(17)26)29-23(18,5)21(25)19(15)24/h7-13,18H,6H2,1-5H3 |
| InChI Key | PQCNMEKFPHIIHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25ClO5 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1390516 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8-Chloro-10,13,14-trimethyl-5-(3-methylpent-1-enyl)-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/424bd300-80e3-11ee-8c92-735334bf23af.jpg "2D Structure of 8-Chloro-10,13,14-trimethyl-5-(3-methylpent-1-enyl)-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7101 | 71.01% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5379 | 53.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7845 | 78.45% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | + | 0.6617 | 66.17% |
| P-glycoprotein substrate | - | 0.6384 | 63.84% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 0.8131 | 81.31% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.6042 | 60.42% |
| CYP2C9 inhibition | - | 0.6763 | 67.63% |
| CYP2C19 inhibition | - | 0.7053 | 70.53% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.7966 | 79.66% |
| CYP2C8 inhibition | + | 0.5708 | 57.08% |
| CYP inhibitory promiscuity | + | 0.5495 | 54.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.6110 | 61.10% |
| Skin corrosion | - | 0.8826 | 88.26% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7363 | 73.63% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7051 | 70.51% |
| skin sensitisation | - | 0.7211 | 72.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5417 | 54.17% |
| Acute Oral Toxicity (c) | III | 0.5347 | 53.47% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | + | 0.7837 | 78.37% |
| Thyroid receptor binding | + | 0.6788 | 67.88% |
| Glucocorticoid receptor binding | + | 0.8285 | 82.85% |
| Aromatase binding | + | 0.6010 | 60.10% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.7072 | 70.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 96.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.23% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.96% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.88% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.11% | 90.17% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 88.94% | 97.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.26% | 91.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.59% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.73% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.34% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
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 | 74394370 |
| LOTUS | LTS0188186 |
| wikiData | Q104195201 |