2-[(3,15-Dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]oxane-3,4,5-triol
| Internal ID | 02907ae2-2227-4391-9f88-e7652f626d0b |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)OC4C(C(C(CO4)O)O)O)C(=C1OC)O |
| SMILES (Isomeric) | COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)OC4C(C(C(CO4)O)O)O)C(=C1OC)O |
| InChI | InChI=1S/C26H34O9/c1-32-24-18-12-15(21(29)25(24)33-2)5-3-4-6-16(9-7-14-8-10-19(27)17(18)11-14)35-26-23(31)22(30)20(28)13-34-26/h8,10-12,16,20,22-23,26-31H,3-7,9,13H2,1-2H3 |
| InChI Key | YWDJXOYFWMXMLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O9 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[(3,15-Dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3e7804e0-854f-11ee-b910-6f8af85cac66.jpg "2D Structure of 2-[(3,15-Dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5998 | 59.98% |
| Caco-2 | - | 0.7682 | 76.82% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6910 | 69.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.7297 | 72.97% |
| P-glycoprotein inhibitior | - | 0.5444 | 54.44% |
| P-glycoprotein substrate | - | 0.5814 | 58.14% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7401 | 74.01% |
| CYP3A4 inhibition | - | 0.8730 | 87.30% |
| CYP2C9 inhibition | - | 0.9259 | 92.59% |
| CYP2C19 inhibition | - | 0.7523 | 75.23% |
| CYP2D6 inhibition | - | 0.7810 | 78.10% |
| CYP1A2 inhibition | + | 0.5919 | 59.19% |
| CYP2C8 inhibition | + | 0.6697 | 66.97% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7111 | 71.11% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.8114 | 81.14% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | + | 0.5846 | 58.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7972 | 79.72% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9664 | 96.64% |
| Acute Oral Toxicity (c) | III | 0.6328 | 63.28% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | + | 0.6046 | 60.46% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.5697 | 56.97% |
| Aromatase binding | + | 0.6330 | 63.30% |
| PPAR gamma | + | 0.6506 | 65.06% |
| Honey bee toxicity | - | 0.8789 | 87.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8598 | 85.98% |
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 | 99.78% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.87% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.02% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.09% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.53% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.33% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.84% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.75% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.67% | 91.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.63% | 96.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.40% | 91.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.03% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.48% | 99.15% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.36% | 82.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.11% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.89% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.32% | 94.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
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 | 162968104 |
| LOTUS | LTS0169122 |
| wikiData | Q105366463 |