(9-Hydroxy-1-methyl-3-oxo-14-propan-2-yloxy-13-oxatetracyclo[6.6.1.02,6.012,15]pentadeca-4,6,8,10,12(15)-pentaen-5-yl)methyl acetate
| Internal ID | f93bbc21-088f-4999-a486-c1021bf85bd1 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (9-hydroxy-1-methyl-3-oxo-14-propan-2-yloxy-13-oxatetracyclo[6.6.1.02,6.012,15]pentadeca-4,6,8,10,12(15)-pentaen-5-yl)methyl acetate |
| SMILES (Canonical) | CC(C)OC1C2(C3C(=CC4=C(C=CC(=C42)O1)O)C(=CC3=O)COC(=O)C)C |
| SMILES (Isomeric) | CC(C)OC1C2(C3C(=CC4=C(C=CC(=C42)O1)O)C(=CC3=O)COC(=O)C)C |
| InChI | InChI=1S/C21H22O6/c1-10(2)26-20-21(4)18-13(12(7-16(18)24)9-25-11(3)22)8-14-15(23)5-6-17(27-20)19(14)21/h5-8,10,18,20,23H,9H2,1-4H3 |
| InChI Key | PQWNJFSAYCHZIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (9-Hydroxy-1-methyl-3-oxo-14-propan-2-yloxy-13-oxatetracyclo[6.6.1.02,6.012,15]pentadeca-4,6,8,10,12(15)-pentaen-5-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9f5539c0-8635-11ee-b280-8be537858f06.jpg "2D Structure of (9-Hydroxy-1-methyl-3-oxo-14-propan-2-yloxy-13-oxatetracyclo[6.6.1.02,6.012,15]pentadeca-4,6,8,10,12(15)-pentaen-5-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6697 | 66.97% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8659 | 86.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.8661 | 86.61% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5621 | 56.21% |
| P-glycoprotein inhibitior | - | 0.5073 | 50.73% |
| P-glycoprotein substrate | - | 0.5211 | 52.11% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | - | 0.6700 | 67.00% |
| CYP2C9 inhibition | + | 0.8947 | 89.47% |
| CYP2C19 inhibition | + | 0.7910 | 79.10% |
| CYP2D6 inhibition | - | 0.7655 | 76.55% |
| CYP1A2 inhibition | + | 0.9097 | 90.97% |
| CYP2C8 inhibition | + | 0.4814 | 48.14% |
| CYP inhibitory promiscuity | + | 0.8386 | 83.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8064 | 80.64% |
| Skin irritation | - | 0.7067 | 70.67% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5861 | 58.61% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.6605 | 66.05% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | III | 0.6363 | 63.63% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | + | 0.5642 | 56.42% |
| Glucocorticoid receptor binding | + | 0.8016 | 80.16% |
| Aromatase binding | + | 0.7061 | 70.61% |
| PPAR gamma | + | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.8067 | 80.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.88% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.79% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.44% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.03% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.65% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.43% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.45% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.88% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
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 | 163065957 |
| LOTUS | LTS0246573 |
| wikiData | Q104195259 |