10,21-Dihydroxy-5,5,6,18,18-pentamethyl-9-(3-methylbut-2-enyl)-2,7,19-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3(11),4(8),9,14,16,20-heptaen-12-one
| Internal ID | 31456897-41a4-445b-a4cb-29c43db7fccc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 10,21-dihydroxy-5,5,6,18,18-pentamethyl-9-(3-methylbut-2-enyl)-2,7,19-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3(11),4(8),9,14,16,20-heptaen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O6/c1-13(2)8-9-16-20(29)18-21(30)17-12-15-10-11-27(4,5)34-23(15)22(31)25(17)33-26(18)19-24(16)32-14(3)28(19,6)7/h8,10-12,14,29,31H,9H2,1-7H3 |
| InChI Key | VBWKXAHEYPUSJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30O6 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,21-Dihydroxy-5,5,6,18,18-pentamethyl-9-(3-methylbut-2-enyl)-2,7,19-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3(11),4(8),9,14,16,20-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/1c3dc5b0-7f0b-11ee-ac40-b5630f261766.jpg "2D Structure of 10,21-Dihydroxy-5,5,6,18,18-pentamethyl-9-(3-methylbut-2-enyl)-2,7,19-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3(11),4(8),9,14,16,20-heptaen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.6780 | 67.80% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | + | 0.7905 | 79.05% |
| P-glycoprotein substrate | + | 0.6604 | 66.04% |
| CYP3A4 substrate | + | 0.6553 | 65.53% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | - | 0.7662 | 76.62% |
| CYP2C9 inhibition | + | 0.8629 | 86.29% |
| CYP2C19 inhibition | + | 0.8574 | 85.74% |
| CYP2D6 inhibition | - | 0.7759 | 77.59% |
| CYP1A2 inhibition | + | 0.6286 | 62.86% |
| CYP2C8 inhibition | + | 0.5407 | 54.07% |
| CYP inhibitory promiscuity | + | 0.8479 | 84.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5415 | 54.15% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.6477 | 64.77% |
| Skin irritation | - | 0.6928 | 69.28% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | + | 0.5872 | 58.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5546 | 55.46% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.6514 | 65.14% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6828 | 68.28% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.8451 | 84.51% |
| Androgen receptor binding | + | 0.6799 | 67.99% |
| Thyroid receptor binding | + | 0.6608 | 66.08% |
| Glucocorticoid receptor binding | + | 0.7635 | 76.35% |
| Aromatase binding | + | 0.7651 | 76.51% |
| PPAR gamma | + | 0.8456 | 84.56% |
| Honey bee toxicity | - | 0.7457 | 74.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 99.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.76% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.26% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.96% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.01% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.65% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.97% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.50% | 90.08% |
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 | 163008396 |
| LOTUS | LTS0039794 |
| wikiData | Q105283525 |