7,12,15-Trihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one
| Internal ID | 3dba9b03-ac31-4e2a-a3f5-62306bf87ccb |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 7,12,15-trihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O6/c1-8-4-9(18)7-17(2)16(23-17)15(21)13-10(5-8)14(20)12(22-3)6-11(13)19/h4,6,9,16,18-20H,5,7H2,1-3H3 |
| InChI Key | UPIWWAMGNOLUMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7,12,15-Trihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/86a4dee0-8562-11ee-8e47-4d10146635e3.jpg "2D Structure of 7,12,15-Trihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5607 | 56.07% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5205 | 52.05% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5535 | 55.35% |
| P-glycoprotein inhibitior | - | 0.8867 | 88.67% |
| P-glycoprotein substrate | - | 0.8192 | 81.92% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8008 | 80.08% |
| CYP3A4 inhibition | - | 0.6787 | 67.87% |
| CYP2C9 inhibition | - | 0.7025 | 70.25% |
| CYP2C19 inhibition | + | 0.5149 | 51.49% |
| CYP2D6 inhibition | - | 0.8677 | 86.77% |
| CYP1A2 inhibition | + | 0.6174 | 61.74% |
| CYP2C8 inhibition | - | 0.6699 | 66.99% |
| CYP inhibitory promiscuity | - | 0.7677 | 76.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5405 | 54.05% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7603 | 76.03% |
| Skin irritation | - | 0.6987 | 69.87% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4522 | 45.22% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5420 | 54.20% |
| skin sensitisation | - | 0.7129 | 71.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4916 | 49.16% |
| Acute Oral Toxicity (c) | III | 0.3316 | 33.16% |
| Estrogen receptor binding | + | 0.7104 | 71.04% |
| Androgen receptor binding | + | 0.6243 | 62.43% |
| Thyroid receptor binding | + | 0.5867 | 58.67% |
| Glucocorticoid receptor binding | + | 0.9177 | 91.77% |
| Aromatase binding | + | 0.6479 | 64.79% |
| PPAR gamma | + | 0.6110 | 61.10% |
| Honey bee toxicity | - | 0.8127 | 81.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9429 | 94.29% |
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 | 99.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.97% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.42% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.63% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.97% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.88% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.45% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.40% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.35% | 94.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.82% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.44% | 95.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.02% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78167973 |
| LOTUS | LTS0144741 |
| wikiData | Q104198604 |