(E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal
| Internal ID | b1c3ae62-d76c-44bf-8698-71ce440f9c4e |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal |
| SMILES (Canonical) | COC1=CC(=CC2=C1C3=CC(=C(C=C3C(C2CO)O)OC)O)C=CC=O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C3=CC(=C(C=C3[C@@H]([C@H]2CO)O)OC)O)/C=C/C=O |
| InChI | InChI=1S/C20H20O6/c1-25-17-9-14-13(8-16(17)23)19-12(15(10-22)20(14)24)6-11(4-3-5-21)7-18(19)26-2/h3-9,15,20,22-24H,10H2,1-2H3/b4-3+/t15-,20-/m0/s1 |
| InChI Key | IXXMAUGACHIBMM-WBWBKCFTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/26381640-7fc9-11ee-ae0a-85fa053a37e7.jpg "2D Structure of (E)-3-[(9R,10R)-6,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethoxy-9,10-dihydrophenanthren-2-yl]prop-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.5370 | 53.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5818 | 58.18% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8161 | 81.61% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | + | 0.6520 | 65.20% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7217 | 72.17% |
| CYP3A4 substrate | + | 0.5872 | 58.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7931 | 79.31% |
| CYP3A4 inhibition | + | 0.5516 | 55.16% |
| CYP2C9 inhibition | - | 0.5298 | 52.98% |
| CYP2C19 inhibition | - | 0.5119 | 51.19% |
| CYP2D6 inhibition | - | 0.8227 | 82.27% |
| CYP1A2 inhibition | + | 0.8804 | 88.04% |
| CYP2C8 inhibition | + | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | + | 0.7285 | 72.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7520 | 75.20% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8883 | 88.83% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.5077 | 50.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3666 | 36.66% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.7000 | 70.00% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5759 | 57.59% |
| Acute Oral Toxicity (c) | III | 0.6449 | 64.49% |
| Estrogen receptor binding | + | 0.8665 | 86.65% |
| Androgen receptor binding | + | 0.6473 | 64.73% |
| Thyroid receptor binding | + | 0.6225 | 62.25% |
| Glucocorticoid receptor binding | + | 0.7787 | 77.87% |
| Aromatase binding | - | 0.4829 | 48.29% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.8236 | 82.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 | 97.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.14% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.57% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.36% | 95.93% |
| CHEMBL3194 | P02766 | Transthyretin | 86.70% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.62% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.45% | 91.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.95% | 89.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
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 | 15546810 |
| LOTUS | LTS0077489 |
| wikiData | Q105122566 |