4,18-Dihydroxy-15-(3-hydroxy-3-methylbutyl)-2-methoxy-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 | 25fc037c-a287-4b00-9368-2b10a9921ba3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | 4,18-dihydroxy-15-(3-hydroxy-3-methylbutyl)-2-methoxy-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/C23H22O8/c1-22(2,26)7-6-11-4-5-12(24)15-18(25)16-13(30-19(11)15)10-14-17(20(16)28-3)23(27)8-9-29-21(23)31-14/h4-5,8-10,21,24,26-27H,6-7H2,1-3H3 |
| InChI Key | ICLRNDIRYAEKCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O8 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| AKOS040738373 |
| NCGC00386079-01! |
![2D Structure of 4,18-Dihydroxy-15-(3-hydroxy-3-methylbutyl)-2-methoxy-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/2023/11/404ae830-8533-11ee-b2b9-8b6215ee0880.jpg "2D Structure of 4,18-Dihydroxy-15-(3-hydroxy-3-methylbutyl)-2-methoxy-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 | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.6836 | 68.36% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7358 | 73.58% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | - | 0.2444 | 24.44% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7569 | 75.69% |
| P-glycoprotein inhibitior | + | 0.6835 | 68.35% |
| P-glycoprotein substrate | - | 0.5347 | 53.47% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.7680 | 76.80% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.7798 | 77.98% |
| CYP1A2 inhibition | - | 0.7855 | 78.55% |
| CYP2C8 inhibition | + | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | - | 0.7830 | 78.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4348 | 43.48% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7913 | 79.13% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5566 | 55.66% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8024 | 80.24% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8746 | 87.46% |
| Acute Oral Toxicity (c) | I | 0.3553 | 35.53% |
| Estrogen receptor binding | + | 0.8781 | 87.81% |
| Androgen receptor binding | + | 0.7310 | 73.10% |
| Thyroid receptor binding | + | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | + | 0.8933 | 89.33% |
| Aromatase binding | + | 0.7836 | 78.36% |
| PPAR gamma | + | 0.8476 | 84.76% |
| Honey bee toxicity | - | 0.7515 | 75.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 | 99.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.90% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.99% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.52% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.27% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.00% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.54% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.99% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.57% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.46% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.09% | 80.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.43% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
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 | 73715831 |
| LOTUS | LTS0018528 |
| wikiData | Q105111061 |