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14-Cyclopentyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

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 941eada0-fd88-48e4-9de0-53bf5f98c503
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 14-cyclopentyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H71NO12/c1-20-18-39(8,47)36(53-38-32(44)28(41(10)11)17-21(2)49-38)24(5)33(51-29-19-40(9,48-12)35(45)26(7)50-29)25(6)37(46)52-34(27-15-13-14-16-27)23(4)31(43)22(3)30(20)42/h20-29,31-36,38,43-45,47H,13-19H2,1-12H3
InChI Key GKJQBFZXGVSLLG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H71NO12
Molecular Weight 758.00 g/mol
Exact Mass 757.49762670 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-Cyclopentyl-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8728 87.28%
Caco-2 - 0.8912 89.12%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5050 50.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9068 90.68%
OATP1B3 inhibitior + 0.8896 88.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6310 63.10%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.8445 84.45%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition + 0.5234 52.34%
CYP2C9 inhibition - 0.8645 86.45%
CYP2C19 inhibition - 0.8700 87.00%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.8664 86.64%
CYP2C8 inhibition - 0.9013 90.13%
CYP inhibitory promiscuity - 0.9474 94.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5463 54.63%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.7644 76.44%
Skin corrosion - 0.9109 91.09%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6662 66.62%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.8552 85.52%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7626 76.26%
Acute Oral Toxicity (c) III 0.5665 56.65%
Estrogen receptor binding - 0.5295 52.95%
Androgen receptor binding - 0.4935 49.35%
Thyroid receptor binding - 0.7081 70.81%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.6280 62.80%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.6236 62.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.6458 64.58%

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 96.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.80% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.74% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.35% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.03% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.80% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.48% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.98% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.65% 95.64%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.56% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.74% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.75% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.72% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.43% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.06% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.92% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.63% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.65% 85.11%
CHEMBL237 P41145 Kappa opioid receptor 81.54% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.08% 97.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.04% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.76% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.07% 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 85131370
LOTUS LTS0171884
wikiData Q104167248