[(3S,5R,6S,7S,8R,10S,12R)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-5-yl]methyl acetate
| Internal ID | 8b3cdda5-b43c-4bd1-a519-51395f6e45e4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | [(3S,5R,6S,7S,8R,10S,12R)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-5-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=C2C3=C1OC(CC3OC4C(C(C(OC4O2)COC(=O)C)O)O)C5=CC=C(C=C5)OC)C)O |
| SMILES (Isomeric) | CC1=C(C(=C2C3=C1O[C@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)COC(=O)C)O)O)C5=CC=C(C=C5)OC)C)O |
| InChI | InChI=1S/C26H30O10/c1-11-20(28)12(2)24-19-17(9-16(33-23(11)19)14-5-7-15(31-4)8-6-14)34-25-22(30)21(29)18(10-32-13(3)27)35-26(25)36-24/h5-8,16-18,21-22,25-26,28-30H,9-10H2,1-4H3/t16-,17+,18-,21-,22+,25-,26+/m1/s1 |
| InChI Key | IFELYQDGJJZHIW-CKFXETETSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O10 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,6S,7S,8R,10S,12R)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-5-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b4200c90-8608-11ee-9971-d7304c6eb11e.jpg "2D Structure of [(3S,5R,6S,7S,8R,10S,12R)-6,7,16-trihydroxy-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-5-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8261 | 82.61% |
| Caco-2 | - | 0.7649 | 76.49% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.7696 | 76.96% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4721 | 47.21% |
| P-glycoprotein inhibitior | + | 0.5895 | 58.95% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.6565 | 65.65% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8164 | 81.64% |
| CYP3A4 inhibition | - | 0.9687 | 96.87% |
| CYP2C9 inhibition | - | 0.9180 | 91.80% |
| CYP2C19 inhibition | - | 0.8681 | 86.81% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8833 | 88.33% |
| CYP2C8 inhibition | + | 0.4726 | 47.26% |
| CYP inhibitory promiscuity | - | 0.8163 | 81.63% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7129 | 71.29% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9408 | 94.08% |
| Skin irritation | - | 0.8211 | 82.11% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5108 | 51.08% |
| Micronuclear | + | 0.5992 | 59.92% |
| Hepatotoxicity | - | 0.6960 | 69.60% |
| skin sensitisation | - | 0.9364 | 93.64% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8648 | 86.48% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.8562 | 85.62% |
| Androgen receptor binding | + | 0.6451 | 64.51% |
| Thyroid receptor binding | + | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | + | 0.7827 | 78.27% |
| Aromatase binding | - | 0.5228 | 52.28% |
| PPAR gamma | + | 0.5906 | 59.06% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.42% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.85% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.27% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.11% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.03% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.28% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.10% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.90% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 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 | 46222661 |
| LOTUS | LTS0195313 |
| wikiData | Q105112106 |