7-Chloro-2,9-dihydroxy-9,14,15-trimethyl-4-(3-methylpent-1-enyl)-3,13,17-trioxatetracyclo[8.7.0.01,6.011,16]heptadeca-4,6,11(16)-triene-8,12-dione
| Internal ID | 551f3bc6-28a8-431d-87bd-30102edbba68 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 7-chloro-2,9-dihydroxy-9,14,15-trimethyl-4-(3-methylpent-1-enyl)-3,13,17-trioxatetracyclo[8.7.0.01,6.011,16]heptadeca-4,6,11(16)-triene-8,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27ClO7/c1-6-10(2)7-8-13-9-14-16(24)19(25)22(5,28)18-15-17(11(3)12(4)29-20(15)26)31-23(14,18)21(27)30-13/h7-12,18,21,27-28H,6H2,1-5H3 |
| InChI Key | DRXHCNPRWVOWLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27ClO7 |
| Molecular Weight | 450.90 g/mol |
| Exact Mass | 450.1445309 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-Chloro-2,9-dihydroxy-9,14,15-trimethyl-4-(3-methylpent-1-enyl)-3,13,17-trioxatetracyclo[8.7.0.01,6.011,16]heptadeca-4,6,11(16)-triene-8,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ef97b6c0-8547-11ee-bc93-69a521780aa3.jpg "2D Structure of 7-Chloro-2,9-dihydroxy-9,14,15-trimethyl-4-(3-methylpent-1-enyl)-3,13,17-trioxatetracyclo[8.7.0.01,6.011,16]heptadeca-4,6,11(16)-triene-8,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6035 | 60.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6309 | 63.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7809 | 78.09% |
| OATP1B3 inhibitior | + | 0.8811 | 88.11% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6988 | 69.88% |
| P-glycoprotein inhibitior | + | 0.5925 | 59.25% |
| P-glycoprotein substrate | - | 0.5752 | 57.52% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.6792 | 67.92% |
| CYP2C19 inhibition | - | 0.7815 | 78.15% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.8502 | 85.02% |
| CYP2C8 inhibition | + | 0.4491 | 44.91% |
| CYP inhibitory promiscuity | - | 0.6001 | 60.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.7382 | 73.82% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.5625 | 56.25% |
| Skin corrosion | - | 0.8943 | 89.43% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4572 | 45.72% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | - | 0.7614 | 76.14% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.5146 | 51.46% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | + | 0.7476 | 74.76% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.8314 | 83.14% |
| Aromatase binding | + | 0.6822 | 68.22% |
| PPAR gamma | + | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.6570 | 65.70% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.31% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.76% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.79% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.37% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.92% | 86.92% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.77% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.59% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.23% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.10% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.63% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815345 |
| LOTUS | LTS0051911 |
| wikiData | Q103818669 |