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[(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

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 0cf75adb-5c1a-4fb5-a2b4-1d50638062f5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H82N2O14/c1-15-36-27(3)22-26(2)16-18-37(62-40-19-17-35(49(11)12)30(6)57-40)28(4)23-34(20-21-51)44(29(5)38(60-33(9)52)24-39(53)61-36)64-47-43(54)42(50(13)14)45(31(7)59-47)63-41-25-48(10,56)46(55)32(8)58-41/h16,18,21-22,27-32,34-38,40-47,54-56H,15,17,19-20,23-25H2,1-14H3/b18-16-,26-22+/t27-,28+,29-,30-,31-,32+,34+,35-,36+,37+,38-,40+,41-,42-,43+,44+,45+,46+,47-,48-/m1/s1
InChI Key ODLKPFLESVWDHY-RCJOFDEPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82N2O14
Molecular Weight 911.20 g/mol
Exact Mass 910.57660529 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4R,5R,6R,7R,9S,10R,11Z,13E,15R,16S)-6-[(2S,3S,4R,5R,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13,15-tetramethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7935 79.35%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.6165 61.65%
OATP2B1 inhibitior - 0.8669 86.69%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9623 96.23%
P-glycoprotein inhibitior + 0.7603 76.03%
P-glycoprotein substrate + 0.8059 80.59%
CYP3A4 substrate + 0.7188 71.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.8431 84.31%
CYP2C9 inhibition - 0.8799 87.99%
CYP2C19 inhibition - 0.8655 86.55%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.9064 90.64%
CYP2C8 inhibition + 0.7003 70.03%
CYP inhibitory promiscuity - 0.9670 96.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5127 51.27%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7454 74.54%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6791 67.91%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8890 88.90%
Acute Oral Toxicity (c) III 0.6169 61.69%
Estrogen receptor binding - 0.6285 62.85%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding + 0.5898 58.98%
Glucocorticoid receptor binding + 0.7235 72.35%
Aromatase binding - 0.7308 73.08%
PPAR gamma + 0.7913 79.13%
Honey bee toxicity - 0.5727 57.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8278 82.78%

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 97.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.56% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.62% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.42% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.12% 90.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.44% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 86.67% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.97% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.85% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.21% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 85.00% 97.05%
CHEMBL4208 P20618 Proteasome component C5 84.34% 90.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.02% 97.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.69% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.60% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.41% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 81.29% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.25% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.15% 96.37%

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 162964219
LOTUS LTS0188985
wikiData Q105189906