Chivosazole E
| Internal ID | a691caea-6951-4f19-aabc-bf95611e084e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-2,12,22,24-tetramethyl-25-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39?,41-,42+,43-,44?,46+/m1/s1 |
| InChI Key | UMUMBLZPRQHELQ-JMZWMVLASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H65NO12 |
| Molecular Weight | 824.00 g/mol |
| Exact Mass | 823.45067651 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| SCHEMBL17867201 |
| CHEBI:80061 |
| Q27149213 |
| (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-2,12,22,24-tetramethyl-25-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8409 | 84.09% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Plasma membrane | 0.4960 | 49.60% |
| OATP2B1 inhibitior | + | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9692 | 96.92% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.6803 | 68.03% |
| CYP3A4 substrate | + | 0.7055 | 70.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.8562 | 85.62% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.7775 | 77.75% |
| CYP2C8 inhibition | + | 0.6566 | 65.66% |
| CYP inhibitory promiscuity | - | 0.8796 | 87.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8115 | 81.15% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8037 | 80.37% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8300 | 83.00% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.7675 | 76.75% |
| Androgen receptor binding | + | 0.5837 | 58.37% |
| Thyroid receptor binding | + | 0.6088 | 60.88% |
| Glucocorticoid receptor binding | + | 0.6979 | 69.79% |
| Aromatase binding | - | 0.5393 | 53.93% |
| PPAR gamma | + | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.6464 | 64.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4477 | 44.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.89% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.69% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.65% | 93.10% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.37% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.23% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.33% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.05% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.12% | 91.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10843143 |
| LOTUS | LTS0145848 |
| wikiData | Q27149213 |