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2-[(4R,5S,6R,7S,9R,11E,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-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 874aa7df-8307-4875-be5d-78fb7eccc1e9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[(4R,5S,6R,7S,9R,11E,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H63NO12/c1-11-29-22(4)16-20(2)12-13-27(41)21(3)17-26(14-15-40)34(23(5)28(42)18-30(43)49-29)51-37-33(44)32(39(9)10)35(24(6)48-37)50-31-19-38(8,46)36(45)25(7)47-31/h12-13,15-16,21-26,28-29,31-37,42,44-46H,11,14,17-19H2,1-10H3/b13-12+,20-16+/t21-,22+,23+,24-,25-,26-,28-,29+,31+,32-,33-,34+,35-,36-,37-,38+/m1/s1
InChI Key BXCAOHIJTXVWHN-BTKLNQBGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H63NO12
Molecular Weight 725.90 g/mol
Exact Mass 725.43502644 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(4R,5S,6R,7S,9R,11E,13E,15S,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-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 + 0.8422 84.22%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.4971 49.71%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8929 89.29%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7514 75.14%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.7659 76.59%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.8671 86.71%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition - 0.8700 87.00%
CYP2D6 inhibition - 0.9208 92.08%
CYP1A2 inhibition - 0.8867 88.67%
CYP2C8 inhibition + 0.5812 58.12%
CYP inhibitory promiscuity - 0.9512 95.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5122 51.22%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6456 64.56%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.7219 72.19%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8233 82.33%
Acute Oral Toxicity (c) III 0.6086 60.86%
Estrogen receptor binding + 0.6755 67.55%
Androgen receptor binding + 0.6629 66.29%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7551 75.51%
Aromatase binding - 0.4885 48.85%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.6289 62.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.8908 89.08%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.65% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.44% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.97% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.35% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.22% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.72% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 87.58% 95.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.56% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.54% 96.90%
CHEMBL1902 P62942 FK506-binding protein 1A 81.42% 97.05%
CHEMBL4208 P20618 Proteasome component C5 81.16% 90.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.04% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.67% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.63% 85.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.30% 92.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.29% 93.56%

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 163077283
LOTUS LTS0139409
wikiData Q104947855