21-Hydroxy-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
| Internal ID | 2068375b-4139-4639-a31b-ddf177efd879 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 21-hydroxy-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O9/c1-10-16(27)17-22(5)13(8-21(4)18(28)32-19(31-10)24(17,21)29)23(9-30-23)12-7-15(26)33-20(2,3)11(12)6-14(22)25/h6-7,10,13,17,19,29H,8-9H2,1-5H3 |
| InChI Key | LHHWHAYTYXLWIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O9 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 21-Hydroxy-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/2419d7a0-7f0b-11ee-b289-db5bd52890a5.jpg "2D Structure of 21-Hydroxy-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.5127 | 51.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7864 | 78.64% |
| BSEP inhibitior | + | 0.6356 | 63.56% |
| P-glycoprotein inhibitior | + | 0.6293 | 62.93% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6489 | 64.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.6500 | 65.00% |
| CYP2C9 inhibition | - | 0.7279 | 72.79% |
| CYP2C19 inhibition | - | 0.8548 | 85.48% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.7969 | 79.69% |
| CYP2C8 inhibition | - | 0.6926 | 69.26% |
| CYP inhibitory promiscuity | - | 0.9167 | 91.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5737 | 57.37% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8722 | 87.22% |
| Skin irritation | - | 0.6281 | 62.81% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7675 | 76.75% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8459 | 84.59% |
| Acute Oral Toxicity (c) | I | 0.4793 | 47.93% |
| Estrogen receptor binding | + | 0.7519 | 75.19% |
| Androgen receptor binding | + | 0.7487 | 74.87% |
| Thyroid receptor binding | + | 0.7175 | 71.75% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.7120 | 71.20% |
| PPAR gamma | + | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 96.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.44% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.79% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.23% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.82% | 96.77% |
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 | 162827758 |
| LOTUS | LTS0020031 |
| wikiData | Q104170949 |