3-Hydroxy-19,22-dimethoxy-7-methyl-10-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,12,16(25),18,20,22-nonaene-5,15,24,26-tetrone
| Internal ID | 94fafe80-8ba8-4fa1-b205-ba5d657970f0 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | 3-hydroxy-19,22-dimethoxy-7-methyl-10-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,12,16(25),18,20,22-nonaene-5,15,24,26-tetrone |
| SMILES (Canonical) | CC1CC2=C(C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C(=O)C6=C(C=CC(=C6O5)OC)OC)C(=C2C(=O)O1)O)OC7C(C(C(C(O7)C)OC)OC)OC |
| SMILES (Isomeric) | CC1CC2=C(C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C(=O)C6=C(C=CC(=C6O5)OC)OC)C(=C2C(=O)O1)O)OC7C(C(C(C(O7)C)OC)OC)OC |
| InChI | InChI=1S/C36H34O14/c1-13-12-17-22(35(41)47-13)26(38)21-16(30(17)50-36-34(46-7)33(45-6)29(44-5)14(2)48-36)9-8-15-20(21)27(39)24-28(40)23-18(42-3)10-11-19(43-4)31(23)49-32(24)25(15)37/h8-11,13-14,29,33-34,36,38H,12H2,1-7H3 |
| InChI Key | CQLYGPZACBJXSX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H34O14 |
| Molecular Weight | 690.60 g/mol |
| Exact Mass | 690.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-19,22-dimethoxy-7-methyl-10-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,12,16(25),18,20,22-nonaene-5,15,24,26-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/9147d580-857d-11ee-8831-a747fa6b34b1.jpg "2D Structure of 3-Hydroxy-19,22-dimethoxy-7-methyl-10-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,12,16(25),18,20,22-nonaene-5,15,24,26-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8646 | 86.46% |
| Caco-2 | - | 0.8081 | 80.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6632 | 66.32% |
| OATP2B1 inhibitior | + | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8315 | 83.15% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | + | 0.8390 | 83.90% |
| P-glycoprotein substrate | + | 0.7429 | 74.29% |
| CYP3A4 substrate | + | 0.6955 | 69.55% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.8950 | 89.50% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.9403 | 94.03% |
| CYP2D6 inhibition | - | 0.8465 | 84.65% |
| CYP1A2 inhibition | - | 0.5052 | 50.52% |
| CYP2C8 inhibition | + | 0.7001 | 70.01% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4898 | 48.98% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | + | 0.5309 | 53.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4184 | 41.84% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9121 | 91.21% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8787 | 87.87% |
| Acute Oral Toxicity (c) | I | 0.3911 | 39.11% |
| Estrogen receptor binding | + | 0.8513 | 85.13% |
| Androgen receptor binding | + | 0.7033 | 70.33% |
| Thyroid receptor binding | + | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.8032 | 80.32% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.7365 | 73.65% |
| Honey bee toxicity | - | 0.6869 | 68.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 | 99.13% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.88% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.94% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.93% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.03% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.06% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.77% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.20% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.15% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.32% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.33% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.31% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.28% | 97.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.63% | 97.31% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.41% | 96.00% |
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 | 9918006 |
| LOTUS | LTS0029917 |
| wikiData | Q103817947 |