5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione
| Internal ID | d5a18cd1-ba4a-43bd-ab4d-cd365bff1afe |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione |
| SMILES (Canonical) | CC1=CCC2C(C13CC4=C(O3)C(=C(OC4=O)C)C)(CCC5C2(C=CC(=O)OC5(C)C)C)C |
| SMILES (Isomeric) | CC1=CCC2C(C13CC4=C(O3)C(=C(OC4=O)C)C)(CCC5C2(C=CC(=O)OC5(C)C)C)C |
| InChI | InChI=1S/C27H34O5/c1-15-8-9-20-25(6)12-11-21(28)31-24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(32-27)16(2)17(3)30-23(18)29/h8,11-12,19-20H,9-10,13-14H2,1-7H3 |
| InChI Key | FJGNDLFUTLJNOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O5 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cbe75cc0-8477-11ee-aded-0be0226a6919.jpg "2D Structure of 5',5',6,7,7'a,9',11'b-heptamethylspiro[3H-furo[3,2-c]pyran-2,8'-6,7,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine]-3',4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.5771 | 57.71% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8109 | 81.09% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8465 | 84.65% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.8117 | 81.17% |
| P-glycoprotein substrate | - | 0.6645 | 66.45% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 0.6139 | 61.39% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.5600 | 56.00% |
| CYP2C9 inhibition | - | 0.6631 | 66.31% |
| CYP2C19 inhibition | - | 0.5946 | 59.46% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | + | 0.5610 | 56.10% |
| CYP2C8 inhibition | + | 0.5816 | 58.16% |
| CYP inhibitory promiscuity | - | 0.7879 | 78.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8778 | 87.78% |
| Skin irritation | - | 0.6502 | 65.02% |
| Skin corrosion | - | 0.8943 | 89.43% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7928 | 79.28% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7484 | 74.84% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.3485 | 34.85% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.7344 | 73.44% |
| Thyroid receptor binding | + | 0.7731 | 77.31% |
| Glucocorticoid receptor binding | + | 0.8934 | 89.34% |
| Aromatase binding | + | 0.8688 | 86.88% |
| PPAR gamma | + | 0.7786 | 77.86% |
| Honey bee toxicity | - | 0.8451 | 84.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.68% | 94.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.03% | 88.84% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.03% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.93% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.00% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.15% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.61% | 98.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.57% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.52% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.22% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.07% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
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 | 163063861 |
| LOTUS | LTS0056823 |
| wikiData | Q103819053 |