5-Chloro-7a-hydroxy-6a,8,9-trimethyl-3-(3-methylpent-1-enyl)-6a,7a,8,9,11a,11b-hexahydro-2,7,10-trioxabenzo [c]fluorene-6,11-dione
| Internal ID | e45b907e-774b-4bf6-a601-d674801622f7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 8-chloro-12-hydroxy-10,13,14-trimethyl-5-(3-methylpent-1-enyl)-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C4C(=O)OC(C(C4(O3)O)C)C)C)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C4C(=O)OC(C(C4(O3)O)C)C)C)Cl |
| InChI | InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-28-14)17-18-21(26)29-13(4)12(3)23(18,27)30-22(17,5)20(25)19(15)24/h7-13,17-18,27H,6H2,1-5H3 |
| InChI Key | VFAOIGZBHFMFIU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H27ClO6 |
| Molecular Weight | 434.90 g/mol |
| Exact Mass | 434.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-7a-hydroxy-6a,8,9-trimethyl-3-(3-methylpent-1-enyl)-6a,7a,8,9,11a,11b-hexahydro-2,7,10-trioxabenzo [c]fluorene-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5f154d30-8755-11ee-8e56-b55ddc58f96e.jpg "2D Structure of 5-Chloro-7a-hydroxy-6a,8,9-trimethyl-3-(3-methylpent-1-enyl)-6a,7a,8,9,11a,11b-hexahydro-2,7,10-trioxabenzo [c]fluorene-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5499 | 54.99% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7848 | 78.48% |
| OATP1B3 inhibitior | + | 0.8773 | 87.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7055 | 70.55% |
| P-glycoprotein inhibitior | + | 0.5724 | 57.24% |
| P-glycoprotein substrate | - | 0.6163 | 61.63% |
| CYP3A4 substrate | + | 0.6785 | 67.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.7047 | 70.47% |
| CYP2C9 inhibition | - | 0.6825 | 68.25% |
| CYP2C19 inhibition | - | 0.7803 | 78.03% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6771 | 67.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.7245 | 72.45% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | - | 0.5683 | 56.83% |
| Skin corrosion | - | 0.8898 | 88.98% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4610 | 46.10% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5576 | 55.76% |
| skin sensitisation | - | 0.7446 | 74.46% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4686 | 46.86% |
| Acute Oral Toxicity (c) | III | 0.5163 | 51.63% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | + | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.6704 | 67.04% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.6866 | 68.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 93.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.53% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.95% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.36% | 89.34% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.66% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.65% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.66% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.98% | 94.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.87% | 94.80% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.83% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.20% | 92.86% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.88% | 97.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 89.00% |
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 | 74397490 |
| LOTUS | LTS0109549 |
| wikiData | Q104199300 |