(3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate
| Internal ID | efeafd61-0621-4f81-b786-499808980e10 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3 |
| InChI Key | GSPFUBNBRPVALJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.50 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| GSPFUBNBRPVALJ-UHFFFAOYSA-N |
![2D Structure of (3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8dc1a650-8549-11ee-936a-1daeb2214a8b.jpg "2D Structure of (3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5518 | 55.18% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8208 | 82.08% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7160 | 71.60% |
| P-glycoprotein inhibitior | - | 0.6588 | 65.88% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.6204 | 62.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.6811 | 68.11% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.8786 | 87.86% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.7779 | 77.79% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.8521 | 85.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4598 | 45.98% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.6051 | 60.51% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5117 | 51.17% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.6715 | 67.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7562 | 75.62% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | + | 0.6496 | 64.96% |
| Androgen receptor binding | + | 0.6552 | 65.52% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.5717 | 57.17% |
| Aromatase binding | - | 0.5365 | 53.65% |
| PPAR gamma | - | 0.5345 | 53.45% |
| Honey bee toxicity | - | 0.8404 | 84.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.72% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.26% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.19% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.07% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 624035 |
| LOTUS | LTS0114383 |
| wikiData | Q77492164 |