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[6-[4-(dimethylamino)-6-[[(5S,6S,7R,9R,11Z,13Z,16R)-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

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 99f71be1-7894-4d3e-bc16-6c93dae10fac
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [6-[4-(dimethylamino)-6-[[(5S,6S,7R,9R,11Z,13Z,16R)-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H82N2O15/c1-27(2)23-37(53)63-46-32(7)60-40(26-48(46,8)56)64-43-31(6)61-47(42(55)41(43)50(11)12)65-44-33(21-22-51)24-28(3)36(62-39-20-19-34(49(9)10)30(5)59-39)18-16-14-15-17-29(4)58-38(54)25-35(52)45(44)57-13/h14-16,18,22,27-36,39-47,52,55-56H,17,19-21,23-26H2,1-13H3/b15-14-,18-16-/t28-,29-,30?,31?,32?,33+,34?,35?,36?,39?,40?,41?,42?,43?,44+,45+,46?,47?,48?/m1/s1
InChI Key GCIQAGXAZPUQNA-FONISWKUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82N2O15
Molecular Weight 927.20 g/mol
Exact Mass 926.57151991 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[4-(dimethylamino)-6-[[(5S,6S,7R,9R,11Z,13Z,16R)-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5787 57.87%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9857 98.57%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9519 95.19%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate + 0.8309 83.09%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.8505 85.05%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.9281 92.81%
CYP2C8 inhibition + 0.6949 69.49%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5376 53.76%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9074 90.74%
Skin irritation - 0.7522 75.22%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7734 77.34%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7535 75.35%
skin sensitisation - 0.8675 86.75%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7603 76.03%
Acute Oral Toxicity (c) III 0.4689 46.89%
Estrogen receptor binding + 0.5294 52.94%
Androgen receptor binding + 0.6823 68.23%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.6655 66.55%
Aromatase binding - 0.6525 65.25%
PPAR gamma + 0.8029 80.29%
Honey bee toxicity - 0.5410 54.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity - 0.3616 36.16%

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 99.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.14% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.71% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 93.15% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.24% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.65% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.32% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.80% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.19% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.69% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.56% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.30% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.02% 91.07%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 86.88% 91.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.38% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.01% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.17% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.95% 94.33%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.65% 88.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.56% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.23% 92.62%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.18% 86.67%
CHEMBL4208 P20618 Proteasome component C5 81.18% 90.00%

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 139583247
LOTUS LTS0021706
wikiData Q75057794