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2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

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 9e96749d-85d4-4f90-90ba-87f42fe5b308
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32?,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-/m1/s1
InChI Key ACTOXUHEUCPTEW-RKGFFSFASA-N
Popularity 30 references in papers

Physical and Chemical Properties

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Molecular Formula C43H74N2O14
Molecular Weight 843.10 g/mol
Exact Mass 842.51400504 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4848 48.48%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 1.0000 100.00%
Subcellular localzation Mitochondria 0.6117 61.17%
OATP2B1 inhibitior - 0.8675 86.75%
OATP1B1 inhibitior + 0.9414 94.14%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9317 93.17%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.7834 78.34%
CYP3A4 substrate + 0.6759 67.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9048 90.48%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.9366 93.66%
CYP2C8 inhibition + 0.6114 61.14%
CYP inhibitory promiscuity - 0.9865 98.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5473 54.73%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6905 69.05%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6781 67.81%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8104 81.04%
Acute Oral Toxicity (c) IV 0.6232 62.32%
Estrogen receptor binding - 0.6568 65.68%
Androgen receptor binding + 0.6737 67.37%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.6811 68.11%
Aromatase binding - 0.7403 74.03%
PPAR gamma + 0.7663 76.63%
Honey bee toxicity - 0.5316 53.16%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.8100 81.00%
Fish aquatic toxicity + 0.7025 70.25%

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 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.48% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 92.87% 91.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.84% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.76% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.23% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.17% 92.94%
CHEMBL2664 P23526 Adenosylhomocysteinase 87.03% 86.67%
CHEMBL340 P08684 Cytochrome P450 3A4 85.20% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 84.83% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.55% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.52% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.99% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.95% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.60% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.31% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.99% 91.07%

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 15559317
LOTUS LTS0015644
wikiData Q104909302