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N-[(E,4S,5R,9S,10R)-11-[(3R,5R,9R,11S,12E,14E,17S)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

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 b7a7dfae-0e35-46c5-911a-72f0bbecd672
Taxonomy Organoheterocyclic compounds > Azoles > Oxazoles
IUPAC Name N-[(E,4S,5R,9S,10R)-11-[(3R,5R,9R,11S,12E,14E,17S)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H62N2O11/c1-26(17-18-31(44)27(2)32(48-7)16-13-19-41(5)25-42)34(50-9)22-36-39(3,4)35(45)23-37-40-30(24-51-37)33(49-8)15-12-10-11-14-29(47-6)20-28(43)21-38(46)52-36/h10-14,19,24-29,32-36,43,45H,15-18,20-23H2,1-9H3/b12-10+,14-11+,19-13+/t26-,27-,28+,29+,32-,33-,34+,35+,36+/m0/s1
InChI Key RAJHHZKPZIVDFF-CXZSVLASSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62N2O11
Molecular Weight 734.90 g/mol
Exact Mass 734.43536080 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(E,4S,5R,9S,10R)-11-[(3R,5R,9R,11S,12E,14E,17S)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7369 73.69%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5746 57.46%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9199 91.99%
P-glycoprotein inhibitior + 0.7745 77.45%
P-glycoprotein substrate + 0.7843 78.43%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8404 84.04%
CYP2C19 inhibition - 0.7913 79.13%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition + 0.7556 75.56%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5171 51.71%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7048 70.48%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6141 61.41%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5585 55.85%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7016 70.16%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.7574 75.74%
Aromatase binding + 0.5594 55.94%
PPAR gamma + 0.7619 76.19%
Honey bee toxicity - 0.5867 58.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8546 85.46%

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
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.71% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.78% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.64% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.15% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.21% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.37% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.51% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.28% 85.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.48% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 83.71% 94.73%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.12% 97.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.91% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.47% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.95% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.95% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.28% 93.10%
CHEMBL2996 Q05655 Protein kinase C delta 80.19% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162934491
LOTUS LTS0274532
wikiData Q105232654