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(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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 c6996039-1008-4171-950f-39127792c1a7
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,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H65NO10/c1-9-10-12-27-13-11-14-35(53-37-18-17-34(43(5)6)24(3)49-37)23(2)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(48-8)39(46)40(47-7)25(4)50-42/h10,12,15-16,21,23-32,34-35,37,39-42,46H,9,11,13-14,17-20,22H2,1-8H3/b12-10+/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39-,40+,41-,42+/m1/s1
InChI Key CLGDOWMXJVHVME-DHUHLHMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H65NO10
Molecular Weight 744.00 g/mol
Exact Mass 743.46084727 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 9

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,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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 + 0.9467 94.67%
Caco-2 - 0.8297 82.97%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5674 56.74%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.7991 79.91%
OATP1B3 inhibitior + 0.9087 90.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9857 98.57%
P-glycoprotein inhibitior + 0.7910 79.10%
P-glycoprotein substrate + 0.7497 74.97%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.6126 61.26%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.8379 83.79%
CYP1A2 inhibition - 0.7700 77.00%
CYP2C8 inhibition + 0.6723 67.23%
CYP inhibitory promiscuity - 0.8383 83.83%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4768 47.68%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9229 92.29%
Skin irritation - 0.7362 73.62%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7946 79.46%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.6233 62.33%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7583 75.83%
Acute Oral Toxicity (c) III 0.6299 62.99%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.6811 68.11%
Thyroid receptor binding - 0.5495 54.95%
Glucocorticoid receptor binding + 0.7163 71.63%
Aromatase binding + 0.5575 55.75%
PPAR gamma + 0.7189 71.89%
Honey bee toxicity + 0.8068 80.68%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.8957 89.57%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.05% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.26% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.94% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.67% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.86% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.72% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.60% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.49% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.27% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.79% 92.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.82% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 83.38% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 82.11% 95.93%
CHEMBL1902 P62942 FK506-binding protein 1A 81.74% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.63% 100.00%
CHEMBL3974 P25116 Proteinase-activated receptor 1 81.53% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%

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 162870224
LOTUS LTS0107500
wikiData Q104963397