(1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione
| Internal ID | 1eb3c4e6-45e4-4da0-a978-78c0708771e2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H40O19/c1-45-18-7-14(8-19(46-2)24(18)37)5-16-17(6-15-9-20(47-3)25(38)21(10-15)48-4)32(44)51-30-27(40)22(11-35)52-34(30,13-36)53-33-29(42)28(41)26(39)23(50-33)12-49-31(16)43/h5-10,22-23,26-30,33,35-42H,11-13H2,1-4H3/b16-5+,17-6+/t22-,23-,26+,27-,28+,29-,30+,33-,34+/m1/s1 |
| InChI Key | FQIHRGVSSREZOH-DMOKZPAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H40O19 |
| Molecular Weight | 752.70 g/mol |
| Exact Mass | 752.21637904 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.67 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bd999be0-8558-11ee-8a86-971f0a57ec7b.jpg "2D Structure of (1R,3S,5R,6R,7S,10E,11E,15R,16R,17S,18R)-6,16,17,18-tetrahydroxy-10,11-bis[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5686 | 56.86% |
| Caco-2 | - | 0.8858 | 88.58% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6426 | 64.26% |
| OATP2B1 inhibitior | - | 0.5840 | 58.40% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein substrate | - | 0.5201 | 52.01% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.8129 | 81.29% |
| CYP2C19 inhibition | - | 0.7287 | 72.87% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.8441 | 84.41% |
| CYP2C8 inhibition | + | 0.5062 | 50.62% |
| CYP inhibitory promiscuity | - | 0.6972 | 69.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6264 | 62.64% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.8071 | 80.71% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7171 | 71.71% |
| Micronuclear | + | 0.5174 | 51.74% |
| Hepatotoxicity | - | 0.5788 | 57.88% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4737 | 47.37% |
| Acute Oral Toxicity (c) | III | 0.4653 | 46.53% |
| Estrogen receptor binding | + | 0.8163 | 81.63% |
| Androgen receptor binding | + | 0.5958 | 59.58% |
| Thyroid receptor binding | + | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.7259 | 72.59% |
| Aromatase binding | + | 0.6247 | 62.47% |
| PPAR gamma | + | 0.6842 | 68.42% |
| Honey bee toxicity | - | 0.6818 | 68.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9624 | 96.24% |
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 | 99.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.00% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.78% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.60% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.76% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.13% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.61% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.52% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.98% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.86% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.79% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.62% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
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 | 162934039 |
| LOTUS | LTS0109128 |
| wikiData | Q104999658 |