4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
| Internal ID | 76e80b7e-828f-46e8-9b51-7870a3eae757 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O6/c1-13-10-17(28)22-25(6,9-8-18-24(4,5)19(29)11-20(30)26(18,22)7)27(13)12-16-21(33-27)14(2)15(3)32-23(16)31/h10,17-18,20,22,28,30H,8-9,11-12H2,1-7H3 |
| InChI Key | UJJKLIHXFLEXAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O6 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f34fe3e0-871b-11ee-b1cd-930883dad5f2.jpg "2D Structure of 4',5'-dihydroxy-1',1',4'a,6,7,7',8'a-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.5384 | 53.84% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8307 | 83.07% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9843 | 98.43% |
| P-glycoprotein inhibitior | + | 0.5813 | 58.13% |
| P-glycoprotein substrate | - | 0.5988 | 59.88% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 0.5926 | 59.26% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.5458 | 54.58% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | - | 0.8322 | 83.22% |
| CYP2D6 inhibition | - | 0.9085 | 90.85% |
| CYP1A2 inhibition | + | 0.5140 | 51.40% |
| CYP2C8 inhibition | + | 0.5450 | 54.50% |
| CYP inhibitory promiscuity | - | 0.8431 | 84.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4454 | 44.54% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.5628 | 56.28% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3716 | 37.16% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7769 | 77.69% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7882 | 78.82% |
| Acute Oral Toxicity (c) | I | 0.6557 | 65.57% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.7454 | 74.54% |
| Thyroid receptor binding | + | 0.6137 | 61.37% |
| Glucocorticoid receptor binding | + | 0.8531 | 85.31% |
| Aromatase binding | + | 0.8336 | 83.36% |
| PPAR gamma | + | 0.7451 | 74.51% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 90.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.98% | 98.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.15% | 86.33% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.07% | 88.84% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.28% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.44% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.74% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.60% | 85.30% |
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 | 162821390 |
| LOTUS | LTS0150466 |
| wikiData | Q105273982 |