2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione
| Internal ID | a56805d4-0365-4d7e-83b4-cb084214a5e7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O5/c1-18-10-15-30(35-26(18)32)19(2)22-12-13-28(5)24-8-7-23-20(6-9-25(31)34-27(23,3)4)16-21(24)11-14-29(22,28)17-33-30/h6,9-10,16,19,22-23H,7-8,11-15,17H2,1-5H3 |
| InChI Key | LFZXQYCTUJQBQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4cea0900-84ce-11ee-bf37-6bd175f446e0.jpg "2D Structure of 2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.5630 | 56.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8243 | 82.43% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8236 | 82.36% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.8696 | 86.96% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.8470 | 84.70% |
| CYP2C19 inhibition | - | 0.9320 | 93.20% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7275 | 72.75% |
| CYP2C8 inhibition | + | 0.6496 | 64.96% |
| CYP inhibitory promiscuity | - | 0.9378 | 93.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5887 | 58.87% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.5510 | 55.10% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8468 | 84.68% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7564 | 75.64% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7671 | 76.71% |
| Acute Oral Toxicity (c) | III | 0.5467 | 54.67% |
| Estrogen receptor binding | + | 0.8479 | 84.79% |
| Androgen receptor binding | + | 0.7701 | 77.01% |
| Thyroid receptor binding | + | 0.7057 | 70.57% |
| Glucocorticoid receptor binding | + | 0.8605 | 86.05% |
| Aromatase binding | + | 0.8239 | 82.39% |
| PPAR gamma | + | 0.6058 | 60.58% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6221 | 62.21% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.15% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.89% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.60% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.56% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.66% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.23% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.60% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.87% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.34% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.62% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.34% | 85.14% |
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 | 163078813 |
| LOTUS | LTS0076128 |
| wikiData | Q104170907 |