5-[2-[[2-(3,4-Dihydroxypent-1-enyl)-4-hydroxy-3-(methoxymethyl)phenyl]methyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol
| Internal ID | a1f2fe88-86b0-4882-b261-f6c0232f51b2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-4-hydroxy-3-(methoxymethyl)phenyl]methyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol |
| SMILES (Canonical) | CC(C(C=CC1=C(C(=CC=C1)O)CC2=C(C(=C(C=C2)O)COC)C=CC(C(C)O)O)O)O |
| SMILES (Isomeric) | CC(C(C=CC1=C(C(=CC=C1)O)CC2=C(C(=C(C=C2)O)COC)C=CC(C(C)O)O)O)O |
| InChI | InChI=1S/C25H32O7/c1-15(26)22(28)10-7-17-5-4-6-24(30)20(17)13-18-8-11-25(31)21(14-32-3)19(18)9-12-23(29)16(2)27/h4-12,15-16,22-23,26-31H,13-14H2,1-3H3 |
| InChI Key | XPBZOXVPRZUJPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[2-[[2-(3,4-Dihydroxypent-1-enyl)-4-hydroxy-3-(methoxymethyl)phenyl]methyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c4c01a60-8647-11ee-b40b-0b327a08eebf.jpg "2D Structure of 5-[2-[[2-(3,4-Dihydroxypent-1-enyl)-4-hydroxy-3-(methoxymethyl)phenyl]methyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.6668 | 66.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8488 | 84.88% |
| OATP2B1 inhibitior | - | 0.7064 | 70.64% |
| OATP1B1 inhibitior | + | 0.8369 | 83.69% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8425 | 84.25% |
| P-glycoprotein inhibitior | + | 0.5886 | 58.86% |
| P-glycoprotein substrate | - | 0.7475 | 74.75% |
| CYP3A4 substrate | + | 0.5417 | 54.17% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.7168 | 71.68% |
| CYP3A4 inhibition | - | 0.7110 | 71.10% |
| CYP2C9 inhibition | - | 0.7881 | 78.81% |
| CYP2C19 inhibition | - | 0.7176 | 71.76% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | + | 0.7075 | 70.75% |
| CYP2C8 inhibition | + | 0.5836 | 58.36% |
| CYP inhibitory promiscuity | - | 0.7226 | 72.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | - | 0.8793 | 87.93% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6986 | 69.86% |
| Micronuclear | - | 0.5626 | 56.26% |
| Hepatotoxicity | - | 0.5408 | 54.08% |
| skin sensitisation | - | 0.6708 | 67.08% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.6181 | 61.81% |
| Estrogen receptor binding | + | 0.7245 | 72.45% |
| Androgen receptor binding | + | 0.6253 | 62.53% |
| Thyroid receptor binding | + | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | + | 0.7424 | 74.24% |
| Aromatase binding | + | 0.5328 | 53.28% |
| PPAR gamma | + | 0.5741 | 57.41% |
| Honey bee toxicity | - | 0.7575 | 75.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.81% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.13% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.91% | 89.62% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 83.97% | 91.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.94% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.84% | 94.75% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.58% | 91.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.46% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065430 |
| LOTUS | LTS0240208 |
| wikiData | Q104201211 |