(7'-formyl-3,4'-dihydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-3H-1-benzofuran]-6'-yl)methyl acetate
| Internal ID | a8e905fa-ae3a-4440-a8e6-544f7ccc2d84 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (7'-formyl-3,4'-dihydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-3H-1-benzofuran]-6'-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O6/c1-14-6-7-20-23(3,4)21(29)8-9-24(20,5)25(14)11-17-19(28)10-16(13-30-15(2)27)18(12-26)22(17)31-25/h10,12,20-21,28-29H,1,6-9,11,13H2,2-5H3 |
| InChI Key | PNBXBCWKUQPMIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (7'-formyl-3,4'-dihydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-3H-1-benzofuran]-6'-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/333e3980-85d9-11ee-a419-ab473825af7e.jpg "2D Structure of (7'-formyl-3,4'-dihydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-3H-1-benzofuran]-6'-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.5780 | 57.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8638 | 86.38% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.7965 | 79.65% |
| OATP1B3 inhibitior | + | 0.8251 | 82.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7907 | 79.07% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | - | 0.4340 | 43.40% |
| P-glycoprotein substrate | - | 0.6856 | 68.56% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8399 | 83.99% |
| CYP3A4 inhibition | + | 0.6478 | 64.78% |
| CYP2C9 inhibition | + | 0.5596 | 55.96% |
| CYP2C19 inhibition | - | 0.5850 | 58.50% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | + | 0.7803 | 78.03% |
| CYP2C8 inhibition | + | 0.7296 | 72.96% |
| CYP inhibitory promiscuity | - | 0.6169 | 61.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.6802 | 68.02% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6144 | 61.44% |
| skin sensitisation | - | 0.8382 | 83.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5207 | 52.07% |
| Acute Oral Toxicity (c) | I | 0.4243 | 42.43% |
| Estrogen receptor binding | + | 0.7252 | 72.52% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | + | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.7759 | 77.59% |
| Aromatase binding | + | 0.8107 | 81.07% |
| PPAR gamma | + | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.7144 | 71.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.48% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.53% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.37% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.17% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.77% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.60% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.14% | 93.40% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.96% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.94% | 91.07% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.93% | 89.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.26% | 97.28% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.03% | 98.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.13% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815831 |
| LOTUS | LTS0100714 |
| wikiData | Q104195068 |