3-hydroxy-3',4'a,6,7,7',11'a-hexamethylspiro[3H-furo[3,2-c]pyran-2,4'-5,6,6a,11b-tetrahydro-1H-cyclohepta[a]naphthalene]-4,9'-dione
| Internal ID | 3454c2e5-36ad-470c-bf2e-b9b2128262a3 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-hydroxy-3',4'a,6,7,7',11'a-hexamethylspiro[3H-furo[3,2-c]pyran-2,4'-5,6,6a,11b-tetrahydro-1H-cyclohepta[a]naphthalene]-4,9'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O5/c1-14-13-18(28)9-11-25(5)19(14)10-12-26(6)20(25)8-7-15(2)27(26)23(29)21-22(32-27)16(3)17(4)31-24(21)30/h7,9,11,13,19-20,23,29H,8,10,12H2,1-6H3 |
| InChI Key | BZAWPVNAOLWAMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O5 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-3',4'a,6,7,7',11'a-hexamethylspiro[3H-furo[3,2-c]pyran-2,4'-5,6,6a,11b-tetrahydro-1H-cyclohepta[a]naphthalene]-4,9'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5f843db0-8301-11ee-bcbd-0b7d9ab266e6.jpg "2D Structure of 3-hydroxy-3',4'a,6,7,7',11'a-hexamethylspiro[3H-furo[3,2-c]pyran-2,4'-5,6,6a,11b-tetrahydro-1H-cyclohepta[a]naphthalene]-4,9'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.6018 | 60.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7914 | 79.14% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8256 | 82.56% |
| OATP1B3 inhibitior | + | 0.8825 | 88.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | + | 0.6843 | 68.43% |
| P-glycoprotein substrate | - | 0.5632 | 56.32% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.6934 | 69.34% |
| CYP2C19 inhibition | - | 0.6398 | 63.98% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | + | 0.7456 | 74.56% |
| CYP2C8 inhibition | + | 0.6463 | 64.63% |
| CYP inhibitory promiscuity | - | 0.8156 | 81.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4779 | 47.79% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.5707 | 57.07% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8168 | 81.68% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8072 | 80.72% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7836 | 78.36% |
| Acute Oral Toxicity (c) | I | 0.3875 | 38.75% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | + | 0.6842 | 68.42% |
| Glucocorticoid receptor binding | + | 0.8656 | 86.56% |
| Aromatase binding | + | 0.7567 | 75.67% |
| PPAR gamma | + | 0.7513 | 75.13% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.58% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.95% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.47% | 91.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.20% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.85% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.66% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.64% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.02% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.60% | 93.04% |
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 | 85162724 |
| LOTUS | LTS0073309 |
| wikiData | Q103817164 |