5-(Hydroxymethyl)-12-(4-hydroxyphenyl)-15,17-dimethyl-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 | c81b367e-5efb-4a9b-b7d2-4037f24fbb29 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids |
| IUPAC Name | 5-(hydroxymethyl)-12-(4-hydroxyphenyl)-15,17-dimethyl-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)C)O |
| SMILES (Isomeric) | CC1=C(C(=C2C3=C1OC(CC3OC4C(C(C(OC4O2)CO)O)O)C5=CC=C(C=C5)O)C)O |
| InChI | InChI=1S/C23H26O9/c1-9-17(26)10(2)21-16-14(7-13(29-20(9)16)11-3-5-12(25)6-4-11)30-22-19(28)18(27)15(8-24)31-23(22)32-21/h3-6,13-15,18-19,22-28H,7-8H2,1-2H3 |
| InChI Key | IAQOOCVBIITHOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-(Hydroxymethyl)-12-(4-hydroxyphenyl)-15,17-dimethyl-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/2023/11/690f8400-84b9-11ee-a62a-092e8e3051d4.jpg "2D Structure of 5-(Hydroxymethyl)-12-(4-hydroxyphenyl)-15,17-dimethyl-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 | - | 0.5427 | 54.27% |
| Caco-2 | - | 0.8061 | 80.61% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5794 | 57.94% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.6857 | 68.57% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6918 | 69.18% |
| P-glycoprotein substrate | - | 0.7049 | 70.49% |
| CYP3A4 substrate | + | 0.5831 | 58.31% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7231 | 72.31% |
| CYP3A4 inhibition | - | 0.9265 | 92.65% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.9080 | 90.80% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.9043 | 90.43% |
| CYP2C8 inhibition | + | 0.5099 | 50.99% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6998 | 69.98% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.8208 | 82.08% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6479 | 64.79% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7906 | 79.06% |
| Acute Oral Toxicity (c) | III | 0.4722 | 47.22% |
| Estrogen receptor binding | + | 0.7302 | 73.02% |
| Androgen receptor binding | + | 0.6495 | 64.95% |
| Thyroid receptor binding | + | 0.6959 | 69.59% |
| Glucocorticoid receptor binding | + | 0.6870 | 68.70% |
| Aromatase binding | - | 0.4878 | 48.78% |
| PPAR gamma | + | 0.6803 | 68.03% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8092 | 80.92% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.61% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.86% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.90% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.96% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.55% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.37% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.35% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.04% | 98.35% |
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 | 74081333 |
| LOTUS | LTS0044799 |
| wikiData | Q105036242 |