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2-[(4R,5S,6S,7R,9R,11Z,13Z,15R)-15-[[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-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 f64ecf1d-08e4-482c-b8bf-0320d9b78e20
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[(4R,5S,6S,7R,9R,11Z,13Z,15R)-15-[[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H63NO14/c1-10-28-25(18-49-38-36(48-9)34(47)32(45)23(6)51-38)15-19(2)11-12-26(41)20(3)16-24(13-14-40)35(21(4)27(42)17-29(43)52-28)53-37-33(46)30(39(7)8)31(44)22(5)50-37/h11-12,14-15,20-25,27-28,30-38,42,44-47H,10,13,16-18H2,1-9H3/b12-11-,19-15-/t20-,21+,22-,23?,24+,25-,27-,28?,30+,31-,32-,33-,34-,35-,36-,37+,38-/m1/s1
InChI Key CFMSCYSETWZXRS-OVTLCUGTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H63NO14
Molecular Weight 757.90 g/mol
Exact Mass 757.42485568 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 10

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,11Z,13Z,15R)-15-[[(2R,3R,4R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-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 - 0.4932 49.32%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6217 62.17%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8781 87.81%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8644 86.44%
P-glycoprotein inhibitior + 0.7244 72.44%
P-glycoprotein substrate + 0.7771 77.71%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.6951 69.51%
CYP2C9 inhibition - 0.8964 89.64%
CYP2C19 inhibition - 0.8320 83.20%
CYP2D6 inhibition - 0.8875 88.75%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition + 0.6188 61.88%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5327 53.27%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5291 52.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6722 67.22%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6553 65.53%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7549 75.49%
Acute Oral Toxicity (c) III 0.7894 78.94%
Estrogen receptor binding + 0.6907 69.07%
Androgen receptor binding + 0.6097 60.97%
Thyroid receptor binding - 0.5139 51.39%
Glucocorticoid receptor binding + 0.6927 69.27%
Aromatase binding - 0.5459 54.59%
PPAR gamma + 0.7053 70.53%
Honey bee toxicity - 0.6177 61.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9206 92.06%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.62% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.25% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.89% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.62% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 89.57% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.71% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.10% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.92% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.16% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.76% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.68% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.00% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.36% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.93% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.78% 100.00%

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 101946472
LOTUS LTS0187233
wikiData Q104956747