(3S,5R,6S,7S,8R,14S,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol
| Internal ID | de3d8ae1-bc48-48ce-b429-a9b38cd21508 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (3S,5R,6S,7S,8R,14S,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O15/c1-11-25-14(10-40-28-23(37)21(35)18(9-32)43-30(28)44-25)27(45-29-24(38)22(36)20(34)17(8-31)42-29)19-15(33)7-16(41-26(11)19)12-3-5-13(39-2)6-4-12/h3-6,15-18,20-24,28-38H,7-10H2,1-2H3/t15-,16-,17+,18+,20+,21+,22-,23-,24+,28+,29-,30-/m0/s1 |
| InChI Key | BNUJOMJNLGIKGM-GJANLMAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O15 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.54 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6S,7S,8R,14S,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f0ebfdf0-8604-11ee-a5c4-e5837f5ee378.jpg "2D Structure of (3S,5R,6S,7S,8R,14S,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5942 | 59.42% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4208 | 42.08% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7797 | 77.97% |
| P-glycoprotein inhibitior | - | 0.5367 | 53.67% |
| P-glycoprotein substrate | - | 0.5610 | 56.10% |
| CYP3A4 substrate | + | 0.6727 | 67.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7697 | 76.97% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.9228 | 92.28% |
| CYP2C19 inhibition | - | 0.8905 | 89.05% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.8975 | 89.75% |
| CYP2C8 inhibition | + | 0.5780 | 57.80% |
| CYP inhibitory promiscuity | - | 0.8425 | 84.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6713 | 67.13% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | - | 0.8250 | 82.50% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8624 | 86.24% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9060 | 90.60% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8304 | 83.04% |
| Acute Oral Toxicity (c) | III | 0.6529 | 65.29% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.6675 | 66.75% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.5747 | 57.47% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.6412 | 64.12% |
| Honey bee toxicity | - | 0.7826 | 78.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4054 | 40.54% |
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 | 97.34% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.23% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.77% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.07% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.39% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.70% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.22% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.67% | 86.92% |
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 | 162872078 |
| LOTUS | LTS0148128 |
| wikiData | Q104939031 |