18-Hydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
| Internal ID | 4ef0ecac-c3f0-4cae-9736-5c2a55131c71 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | 18-hydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O6/c1-22(2,25)7-5-11-3-4-15(23)18-19(24)14-9-13-12-6-8-26-21(12)28-16(13)10-17(14)27-20(11)18/h3-4,6,8-10,12,21,23,25H,5,7H2,1-2H3 |
| InChI Key | AQCBXNBFMWPAAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 18-Hydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one](https://plantaedb.com/storage/docs/compounds/2023/11/e9a3a8c0-85d7-11ee-8e83-87deb4e490fa.jpg "2D Structure of 18-Hydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.7203 | 72.03% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8248 | 82.48% |
| OATP2B1 inhibitior | - | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.8856 | 88.56% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5540 | 55.40% |
| P-glycoprotein inhibitior | + | 0.7005 | 70.05% |
| P-glycoprotein substrate | - | 0.5325 | 53.25% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | + | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.6745 | 67.45% |
| CYP2C9 inhibition | - | 0.7886 | 78.86% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.7967 | 79.67% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | + | 0.6283 | 62.83% |
| CYP inhibitory promiscuity | - | 0.8018 | 80.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4633 | 46.33% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8081 | 80.81% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.8867 | 88.67% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5516 | 55.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7342 | 73.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8284 | 82.84% |
| Acute Oral Toxicity (c) | I | 0.4020 | 40.20% |
| Estrogen receptor binding | + | 0.8830 | 88.30% |
| Androgen receptor binding | + | 0.8048 | 80.48% |
| Thyroid receptor binding | + | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | + | 0.8605 | 86.05% |
| Aromatase binding | + | 0.7596 | 75.96% |
| PPAR gamma | + | 0.8660 | 86.60% |
| Honey bee toxicity | - | 0.7533 | 75.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 99.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.54% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.11% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.07% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.47% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.94% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.81% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.86% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.20% | 93.65% |
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 | 163045100 |
| LOTUS | LTS0060372 |
| wikiData | Q104916772 |