2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
| Internal ID | c116bfae-b51a-4cb1-9e22-9f4ec00853fa |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls |
| IUPAC Name | 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C2C=C(CCCC=CCCC3=CC2=C(C=C3)O)C(=C1OC)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C2C=C(CCCC=CCCC3=CC2=C(C=C3)O)C(=C1OC)OC4C(C(C(C(O4)COC5C(C(C(O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h3-4,10-13,21-27,31-39H,5-9,14-15H2,1-2H3 |
| InChI Key | YPIDUTRPMROMSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O13 |
| Molecular Weight | 634.70 g/mol |
| Exact Mass | 634.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c0f7bf60-8691-11ee-9473-cfc45018a063.jpg "2D Structure of 2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5679 | 56.79% |
| Caco-2 | - | 0.8694 | 86.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7519 | 75.19% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7836 | 78.36% |
| P-glycoprotein inhibitior | - | 0.4949 | 49.49% |
| P-glycoprotein substrate | - | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.9002 | 90.02% |
| CYP2C9 inhibition | - | 0.9000 | 90.00% |
| CYP2C19 inhibition | - | 0.7409 | 74.09% |
| CYP2D6 inhibition | - | 0.7986 | 79.86% |
| CYP1A2 inhibition | - | 0.7312 | 73.12% |
| CYP2C8 inhibition | + | 0.5748 | 57.48% |
| CYP inhibitory promiscuity | - | 0.5921 | 59.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9357 | 93.57% |
| Skin irritation | - | 0.8274 | 82.74% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7892 | 78.92% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8101 | 81.01% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.8308 | 83.08% |
| Androgen receptor binding | + | 0.5354 | 53.54% |
| Thyroid receptor binding | - | 0.5374 | 53.74% |
| Glucocorticoid receptor binding | + | 0.5568 | 55.68% |
| Aromatase binding | + | 0.5879 | 58.79% |
| PPAR gamma | + | 0.7069 | 70.69% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9206 | 92.06% |
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 | 99.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.16% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.78% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.04% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.71% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.88% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.41% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.27% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.38% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.17% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.86% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.83% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.90% | 94.73% |
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 | 85407788 |
| LOTUS | LTS0055606 |
| wikiData | Q105351694 |