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(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,3R,5S,6R)-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 631ab740-d0f7-4dd9-8c62-9c2d2b10e650
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,3R,5S,6R)-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H67NO11/c1-10-11-13-27-14-12-15-36(55-42-35(45)22-34(44(5)6)24(3)51-42)23(2)38(47)33-20-31-29(32(33)21-37(46)53-27)17-16-26-18-28(19-30(26)31)54-43-41(50-9)40(49-8)39(48-7)25(4)52-43/h11,13,16-17,20,23-32,34-36,39-43,45H,10,12,14-15,18-19,21-22H2,1-9H3/b13-11+/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35-,36+,39+,40-,41-,42+,43+/m1/s1
InChI Key UANZZHVKPJMGSZ-GEVYLZFKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H67NO11
Molecular Weight 774.00 g/mol
Exact Mass 773.47141195 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,3R,5S,6R)-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9543 95.43%
Caco-2 - 0.8401 84.01%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6093 60.93%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.7908 79.08%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9903 99.03%
P-glycoprotein inhibitior + 0.7828 78.28%
P-glycoprotein substrate + 0.7467 74.67%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.6454 64.54%
CYP2C9 inhibition - 0.8830 88.30%
CYP2C19 inhibition - 0.8709 87.09%
CYP2D6 inhibition - 0.8494 84.94%
CYP1A2 inhibition - 0.8085 80.85%
CYP2C8 inhibition + 0.6446 64.46%
CYP inhibitory promiscuity - 0.9054 90.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4464 44.64%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.7349 73.49%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7482 74.82%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8237 82.37%
Acute Oral Toxicity (c) III 0.6049 60.49%
Estrogen receptor binding + 0.7621 76.21%
Androgen receptor binding + 0.6815 68.15%
Thyroid receptor binding - 0.5310 53.10%
Glucocorticoid receptor binding + 0.7185 71.85%
Aromatase binding + 0.5368 53.68%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity + 0.7669 76.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.8537 85.37%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.87% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.39% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.07% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 88.33% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.29% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.96% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.52% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.88% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.46% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.34% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.25% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.22% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.87% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.37% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.86% 95.89%
CHEMBL3974 P25116 Proteinase-activated receptor 1 81.85% 97.78%
CHEMBL255 P29275 Adenosine A2b receptor 80.33% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163185645
LOTUS LTS0141207
wikiData Q105268948