Conoideoglucoside C
| Internal ID | 2a724c51-9df1-4d69-8dc7-aeb21eb9daca |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)OC2C(C(C(C(O2)CO)OC)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC)O)O)C |
| InChI | InChI=1S/C20H28O9/c1-10(2)5-6-11-7-12(19(24)25)8-13(26-3)17(11)29-20-16(23)15(22)18(27-4)14(9-21)28-20/h5,7-8,14-16,18,20-23H,6,9H2,1-4H3,(H,24,25)/t14-,15-,16-,18-,20+/m1/s1 |
| InChI Key | CNVGIUXDEAHMTH-RDLFHWDQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O9 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid |
| 4-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl)oxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid |
| RefChem:127792 |
| CHEBI:226737 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8416 | 84.16% |
| Caco-2 | - | 0.6370 | 63.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8140 | 81.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7030 | 70.30% |
| P-glycoprotein inhibitior | - | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.8361 | 83.61% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.8485 | 84.85% |
| CYP2C9 inhibition | - | 0.6050 | 60.50% |
| CYP2C19 inhibition | + | 0.6012 | 60.12% |
| CYP2D6 inhibition | - | 0.7526 | 75.26% |
| CYP1A2 inhibition | + | 0.5638 | 56.38% |
| CYP2C8 inhibition | - | 0.5579 | 55.79% |
| CYP inhibitory promiscuity | - | 0.5129 | 51.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7498 | 74.98% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.8018 | 80.18% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.6123 | 61.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6663 | 66.63% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6319 | 63.19% |
| skin sensitisation | - | 0.7714 | 77.14% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7371 | 73.71% |
| Acute Oral Toxicity (c) | III | 0.6776 | 67.76% |
| Estrogen receptor binding | + | 0.6334 | 63.34% |
| Androgen receptor binding | - | 0.5570 | 55.70% |
| Thyroid receptor binding | - | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.6814 | 68.14% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | + | 0.5689 | 56.89% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9314 | 93.14% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.12% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.00% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.04% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.69% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.20% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.97% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.12% | 89.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682226 |
| LOTUS | LTS0126292 |
| wikiData | Q104966375 |