(6,7-Dihydroxy-5',5',6-trimethyl-3'-oxospiro[4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane]-3-yl)methyl acetate
| Internal ID | 9415a30a-0cd2-4a91-99b4-b536aa096bf0 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (6,7-dihydroxy-5',5',6-trimethyl-3'-oxospiro[4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane]-3-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c1-9(18)22-8-11-10-5-6-16(4,21)14(20)13(10)23-17(11)12(19)7-15(2,3)24-17/h13-14,20-21H,5-8H2,1-4H3 |
| InChI Key | FCTKYSFQSVQLKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6,7-Dihydroxy-5',5',6-trimethyl-3'-oxospiro[4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane]-3-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cf71a330-8213-11ee-b826-551adb0c4a61.jpg "2D Structure of (6,7-Dihydroxy-5',5',6-trimethyl-3'-oxospiro[4,5,7,7a-tetrahydro-1-benzofuran-2,2'-oxolane]-3-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.5403 | 54.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8941 | 89.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8436 | 84.36% |
| P-glycoprotein inhibitior | - | 0.6995 | 69.95% |
| P-glycoprotein substrate | - | 0.8058 | 80.58% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.7343 | 73.43% |
| CYP2C9 inhibition | - | 0.6452 | 64.52% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8096 | 80.96% |
| CYP2C8 inhibition | - | 0.7422 | 74.22% |
| CYP inhibitory promiscuity | - | 0.9305 | 93.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4290 | 42.90% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8924 | 89.24% |
| Skin irritation | + | 0.5111 | 51.11% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6442 | 64.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5057 | 50.57% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.8381 | 83.81% |
| Acute Oral Toxicity (c) | III | 0.4473 | 44.73% |
| Estrogen receptor binding | + | 0.5864 | 58.64% |
| Androgen receptor binding | - | 0.4859 | 48.59% |
| Thyroid receptor binding | + | 0.6159 | 61.59% |
| Glucocorticoid receptor binding | + | 0.7438 | 74.38% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.47% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.86% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.95% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.84% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.55% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.58% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.24% | 91.19% |
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 | 78096898 |
| LOTUS | LTS0095712 |
| wikiData | Q103818893 |