Dicitrinone F
| Internal ID | d8697b39-32d7-46cf-a311-af4529ecf769 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2-[[2,6-dihydroxy-4-[(2S,3R)-3-hydroxybutan-2-yl]-3-methylphenyl]methyl]-5-[(2S,3R)-3-hydroxybutan-2-yl]-4-methylbenzene-1,3-diol |
| SMILES (Canonical) | CC1=C(C(=C(C=C1C(C)C(C)O)O)CC2=C(C=C(C(=C2O)C)C(C)C(C)O)O)O |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1[C@H](C)[C@@H](C)O)O)CC2=C(C=C(C(=C2O)C)[C@H](C)[C@@H](C)O)O)O |
| InChI | InChI=1S/C23H32O6/c1-10(14(5)24)16-8-20(26)18(22(28)12(16)3)7-19-21(27)9-17(11(2)15(6)25)13(4)23(19)29/h8-11,14-15,24-29H,7H2,1-6H3/t10-,11-,14-,15-/m1/s1 |
| InChI Key | JVBWTWGRMFBOSV-YIKOMLBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| RefChem:133164 |
| CHEBI:226252 |
| 2-[[2,6-dihydroxy-4-[(2S,3R)-3-hydroxybutan-2-yl]-3-methylphenyl]methyl]-5-[(2S,3R)-3-hydroxybutan-2-yl]-4-methylbenzene-1,3-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | - | 0.5347 | 53.47% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8092 | 80.92% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.7220 | 72.20% |
| OATP1B3 inhibitior | + | 0.8150 | 81.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7916 | 79.16% |
| P-glycoprotein inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein substrate | - | 0.9131 | 91.31% |
| CYP3A4 substrate | - | 0.6479 | 64.79% |
| CYP2C9 substrate | + | 0.6176 | 61.76% |
| CYP2D6 substrate | + | 0.4237 | 42.37% |
| CYP3A4 inhibition | - | 0.5753 | 57.53% |
| CYP2C9 inhibition | - | 0.6143 | 61.43% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | + | 0.5233 | 52.33% |
| CYP2C8 inhibition | - | 0.9100 | 91.00% |
| CYP inhibitory promiscuity | + | 0.7813 | 78.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7145 | 71.45% |
| Carcinogenicity (trinary) | Non-required | 0.7092 | 70.92% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | - | 0.8243 | 82.43% |
| Skin irritation | - | 0.7933 | 79.33% |
| Skin corrosion | - | 0.8526 | 85.26% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6701 | 67.01% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | + | 0.5203 | 52.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9290 | 92.90% |
| Acute Oral Toxicity (c) | III | 0.8554 | 85.54% |
| Estrogen receptor binding | + | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.5640 | 56.40% |
| Thyroid receptor binding | + | 0.7691 | 76.91% |
| Glucocorticoid receptor binding | + | 0.6348 | 63.48% |
| Aromatase binding | + | 0.6432 | 64.32% |
| PPAR gamma | + | 0.5979 | 59.79% |
| Honey bee toxicity | - | 0.9350 | 93.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 95.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.19% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.20% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.74% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.64% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.53% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.69% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.84% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.15% | 89.62% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.07% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682131 |
| LOTUS | LTS0250132 |
| wikiData | Q105135595 |