18-Desmethyl-vicenistatin
| Internal ID | f5af92b8-ba13-417e-a288-f146e1e6b9c1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3Z,5Z,7S,8S,10Z,13Z,15Z)-8-[4-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-7,11,13-trimethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46N2O4/c1-21-13-9-7-6-8-12-18-31-27(33)15-11-10-14-23(3)26(17-16-22(2)19-21)35-28-20-25(32)29(30-5)24(4)34-28/h7,9-11,13-16,23-26,28-30,32H,6,8,12,17-20H2,1-5H3,(H,31,33)/b9-7-,14-10-,15-11-,21-13-,22-16-/t23-,24?,25?,26-,28?,29?/m0/s1 |
| InChI Key | ITUGKYIZQDNKMM-CIEPXDEZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46N2O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.34575795 g/mol |
| Topological Polar Surface Area (TPSA) | 79.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4899 | 48.99% |
| Caco-2 | - | 0.6257 | 62.57% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6838 | 68.38% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.8491 | 84.91% |
| P-glycoprotein substrate | + | 0.6471 | 64.71% |
| CYP3A4 substrate | + | 0.6866 | 68.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.9438 | 94.38% |
| CYP2C9 inhibition | - | 0.9138 | 91.38% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.9136 | 91.36% |
| CYP2C8 inhibition | + | 0.4630 | 46.30% |
| CYP inhibitory promiscuity | - | 0.9837 | 98.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6428 | 64.28% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.7371 | 73.71% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8749 | 87.49% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5012 | 50.12% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6461 | 64.61% |
| Acute Oral Toxicity (c) | III | 0.6134 | 61.34% |
| Estrogen receptor binding | + | 0.6338 | 63.38% |
| Androgen receptor binding | - | 0.5366 | 53.66% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.6895 | 68.95% |
| Aromatase binding | + | 0.5809 | 58.09% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.7468 | 74.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4932 | 49.32% |
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 | 97.29% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.18% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.19% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.16% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.55% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.19% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.85% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.43% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.10% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.52% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
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 | 139587416 |
| LOTUS | LTS0063371 |
| wikiData | Q77565540 |