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6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-5,7,9,11,13-pentamethyl-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 e270e8dc-3e3d-4576-89e7-3f823b6fe02d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
SMILES (Canonical) CCC1C(C(C(C(=O)C(CC(C(C(C(CC(=O)O1)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
SMILES (Isomeric) CCC1C(C(C(C(=O)C(CC(C(C(C(CC(=O)O1)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI InChI=1S/C36H65NO13/c1-13-25-36(9,44)30(41)21(5)28(39)18(2)16-34(7,43)32(50-33-29(40)23(37(10)11)14-19(3)46-33)20(4)24(15-26(38)49-25)48-27-17-35(8,45-12)31(42)22(6)47-27/h18-25,27,29-33,40-44H,13-17H2,1-12H3
InChI Key AOUNPTCNPIFZGD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H65NO13
Molecular Weight 719.90 g/mol
Exact Mass 719.44559113 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.54
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-5,7,9,11,13-pentamethyl-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 + 0.7998 79.98%
Caco-2 - 0.9250 92.50%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.5784 57.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9090 90.90%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8450 84.50%
P-glycoprotein inhibitior + 0.7208 72.08%
P-glycoprotein substrate + 0.8611 86.11%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8938 89.38%
CYP3A4 inhibition - 0.5968 59.68%
CYP2C9 inhibition - 0.9115 91.15%
CYP2C19 inhibition - 0.9147 91.47%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.9068 90.68%
CYP2C8 inhibition - 0.9026 90.26%
CYP inhibitory promiscuity - 0.9485 94.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5643 56.43%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.7805 78.05%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6897 68.97%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.9000 90.00%
skin sensitisation - 0.9305 93.05%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7580 75.80%
Acute Oral Toxicity (c) III 0.7047 70.47%
Estrogen receptor binding - 0.6921 69.21%
Androgen receptor binding - 0.5113 51.13%
Thyroid receptor binding - 0.7643 76.43%
Glucocorticoid receptor binding + 0.7284 72.84%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.7081 70.81%
Honey bee toxicity - 0.5954 59.54%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.7198 71.98%

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 97.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.58% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 92.59% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.66% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.75% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.65% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.55% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.23% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.71% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.13% 96.21%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.51% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.28% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.70% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.59% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.99% 90.08%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.20% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.00% 94.00%

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 20589338
LOTUS LTS0134449
wikiData Q104915951