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3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,4,6-trideoxy-3-(dimethylamino)hexopyranoside

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 2fdfe44b-600d-4958-9dbe-e0d875f1f631
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
SMILES (Canonical) CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC=O)C)C)C
SMILES (Isomeric) CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC=O)C)C)C
InChI InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3
InChI Key IUPCWCLVECYZRV-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C31H51NO9
Molecular Weight 581.70 g/mol
Exact Mass 581.35638220 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,4,6-trideoxy-3-(dimethylamino)hexopyranoside
NCI60_001431

2D Structure

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2D Structure of 3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,4,6-trideoxy-3-(dimethylamino)hexopyranoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8647 86.47%
Caco-2 - 0.7941 79.41%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Lysosomes 0.4828 48.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8573 85.73%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8015 80.15%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.7501 75.01%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.7882 78.82%
CYP2C9 inhibition - 0.8844 88.44%
CYP2C19 inhibition - 0.8825 88.25%
CYP2D6 inhibition - 0.9170 91.70%
CYP1A2 inhibition - 0.8828 88.28%
CYP2C8 inhibition + 0.4501 45.01%
CYP inhibitory promiscuity - 0.9821 98.21%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5368 53.68%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4360 43.60%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.8145 81.45%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7180 71.80%
Acute Oral Toxicity (c) IV 0.4265 42.65%
Estrogen receptor binding + 0.8905 89.05%
Androgen receptor binding + 0.5960 59.60%
Thyroid receptor binding - 0.5979 59.79%
Glucocorticoid receptor binding + 0.7161 71.61%
Aromatase binding + 0.5569 55.69%
PPAR gamma + 0.6636 66.36%
Honey bee toxicity - 0.6238 62.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.6911 69.11%

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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.71% 85.14%
CHEMBL233 P35372 Mu opioid receptor 95.61% 97.93%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.70% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.17% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.67% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.20% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.82% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.71% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.53% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.59% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.96% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 83.83% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.55% 89.34%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.70% 85.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.33% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.23% 92.62%

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 5096
LOTUS LTS0105851
wikiData Q104169137