1'-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 | 9e9bdc65-1f0b-4527-ad8d-707fc598fa16 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 1'-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) | CC1=CC(C2C(C13CC4=C(O3)C(=C(OC4=O)C)C)(CCC5C2(C=CC(=O)C=C5C)C)C)O |
| SMILES (Isomeric) | CC1=CC(C2C(C13CC4=C(O3)C(=C(OC4=O)C)C)(CCC5C2(C=CC(=O)C=C5C)C)C)O |
| InChI | InChI=1S/C27H32O5/c1-14-11-18(28)7-9-25(5)20(14)8-10-26(6)23(25)21(29)12-15(2)27(26)13-19-22(32-27)16(3)17(4)31-24(19)30/h7,9,11-12,20-21,23,29H,8,10,13H2,1-6H3 |
| InChI Key | JTYNVLZPECDEQA-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) | 4.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1'-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/2023/11/64ec0270-8674-11ee-ab0e-01aabd4f5789.jpg "2D Structure of 1'-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 | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.5721 | 57.21% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8266 | 82.66% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8236 | 82.36% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9537 | 95.37% |
| P-glycoprotein inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7022 | 70.22% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.8172 | 81.72% |
| CYP2C9 inhibition | - | 0.7854 | 78.54% |
| CYP2C19 inhibition | - | 0.7833 | 78.33% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | + | 0.6660 | 66.60% |
| CYP2C8 inhibition | + | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5003 | 50.03% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.5756 | 57.56% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | - | 0.7440 | 74.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8320 | 83.20% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5079 | 50.79% |
| Acute Oral Toxicity (c) | I | 0.3609 | 36.09% |
| Estrogen receptor binding | + | 0.7775 | 77.75% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | + | 0.6376 | 63.76% |
| Glucocorticoid receptor binding | + | 0.8955 | 89.55% |
| Aromatase binding | + | 0.7678 | 76.78% |
| PPAR gamma | + | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 | 95.93% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.86% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.71% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.00% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.97% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.58% | 98.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.44% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.37% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56667674 |
| LOTUS | LTS0189462 |
| wikiData | Q105135082 |