5-(Hydroxymethyl)-12-(4-hydroxyphenyl)-17-(methoxymethyl)-15-methyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol
| Internal ID | 5520a1ed-bc9c-4dd5-9e0b-811288a85dd8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids |
| IUPAC Name | 5-(hydroxymethyl)-12-(4-hydroxyphenyl)-17-(methoxymethyl)-15-methyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol |
| SMILES (Canonical) | CC1=C(C(=C2C3=C1OC(CC3OC4C(C(C(OC4O2)CO)O)O)C5=CC=C(C=C5)O)COC)O |
| SMILES (Isomeric) | CC1=C(C(=C2C3=C1OC(CC3OC4C(C(C(OC4O2)CO)O)O)C5=CC=C(C=C5)O)COC)O |
| InChI | InChI=1S/C24H28O10/c1-10-18(27)13(9-30-2)22-17-15(7-14(31-21(10)17)11-3-5-12(26)6-4-11)32-23-20(29)19(28)16(8-25)33-24(23)34-22/h3-6,14-16,19-20,23-29H,7-9H2,1-2H3 |
| InChI Key | JFVFNGFBNXMZAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O10 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-(Hydroxymethyl)-12-(4-hydroxyphenyl)-17-(methoxymethyl)-15-methyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/eff24660-8292-11ee-b74a-15b29df03960.jpg "2D Structure of 5-(Hydroxymethyl)-12-(4-hydroxyphenyl)-17-(methoxymethyl)-15-methyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5689 | 56.89% |
| Caco-2 | - | 0.7770 | 77.70% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4981 | 49.81% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | - | 0.3215 | 32.15% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7623 | 76.23% |
| P-glycoprotein inhibitior | - | 0.6524 | 65.24% |
| P-glycoprotein substrate | - | 0.6272 | 62.72% |
| CYP3A4 substrate | + | 0.6512 | 65.12% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7231 | 72.31% |
| CYP3A4 inhibition | - | 0.8951 | 89.51% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8604 | 86.04% |
| CYP2C8 inhibition | + | 0.6596 | 65.96% |
| CYP inhibitory promiscuity | - | 0.7992 | 79.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.8293 | 82.93% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3885 | 38.85% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7868 | 78.68% |
| Acute Oral Toxicity (c) | III | 0.5884 | 58.84% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | + | 0.6845 | 68.45% |
| Thyroid receptor binding | + | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | + | 0.6491 | 64.91% |
| Aromatase binding | + | 0.5376 | 53.76% |
| PPAR gamma | + | 0.7066 | 70.66% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7569 | 75.69% |
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 | 97.25% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.48% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.08% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.83% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.27% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.43% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.72% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.66% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.53% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.02% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74081334 |
| LOTUS | LTS0272372 |
| wikiData | Q105127049 |