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(1S,2S,5R,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4,14-dimethyl-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 8216da0b-7b77-490c-bb50-756d5ec93d2f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,2S,5R,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4,14-dimethyl-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/C44H69NO10/c1-11-12-14-28-15-13-16-37(55-39-18-17-36(45(6)7)26(4)51-39)25(3)40(47)35-22-33-31(34(35)23-38(46)53-28)19-24(2)30-20-29(21-32(30)33)54-44-43(50-10)42(49-9)41(48-8)27(5)52-44/h12,14,19,22,25-34,36-37,39,41-44H,11,13,15-18,20-21,23H2,1-10H3/b14-12+/t25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,36+,37+,39+,41+,42-,43-,44+/m1/s1
InChI Key DHZSDIQEWDJZJU-WOYSAFMMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H69NO10
Molecular Weight 772.00 g/mol
Exact Mass 771.49214740 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.43
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5R,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4,14-dimethyl-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 + 0.9646 96.46%
Caco-2 - 0.8160 81.60%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5601 56.01%
OATP2B1 inhibitior - 0.8523 85.23%
OATP1B1 inhibitior + 0.8012 80.12%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9966 99.66%
P-glycoprotein inhibitior + 0.8100 81.00%
P-glycoprotein substrate + 0.7702 77.02%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.5377 53.77%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.8265 82.65%
CYP2D6 inhibition - 0.8263 82.63%
CYP1A2 inhibition - 0.7407 74.07%
CYP2C8 inhibition + 0.6774 67.74%
CYP inhibitory promiscuity - 0.6924 69.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4849 48.49%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8021 80.21%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5770 57.70%
skin sensitisation - 0.8503 85.03%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7936 79.36%
Acute Oral Toxicity (c) III 0.6423 64.23%
Estrogen receptor binding + 0.8098 80.98%
Androgen receptor binding + 0.7139 71.39%
Thyroid receptor binding - 0.5276 52.76%
Glucocorticoid receptor binding + 0.7620 76.20%
Aromatase binding + 0.5859 58.59%
PPAR gamma + 0.7346 73.46%
Honey bee toxicity + 0.7924 79.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9250 92.50%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 95.65% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 93.71% 96.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.29% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.72% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.21% 91.11%
CHEMBL3974 P25116 Proteinase-activated receptor 1 88.12% 97.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.87% 92.94%
CHEMBL255 P29275 Adenosine A2b receptor 86.42% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.39% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.30% 97.36%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.13% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.27% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.26% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.92% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.51% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.25% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.12% 89.00%

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 162979628
LOTUS LTS0169376
wikiData Q104981065