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(2R)-2-azaniumyl-3-[(1R)-1-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoate

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 882618db-043f-4534-975a-2c0213b1b673
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
IUPAC Name (2R)-2-azaniumyl-3-[(1R)-1-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(24-48)58-25-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32+,33+,34-,35-,37+,38-,39+,41+,42+,43+,44+,45+/m0/s1
InChI Key LFJGSGOBUAJRGA-NMDAINLMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H70N2O10S
Molecular Weight 831.10 g/mol
Exact Mass 830.47511761 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-azaniumyl-3-[(1R)-1-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6183 61.83%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3869 38.69%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8244 82.44%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.7710 77.10%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8500 85.00%
CYP3A4 inhibition - 0.9449 94.49%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.7547 75.47%
CYP2D6 inhibition - 0.8851 88.51%
CYP1A2 inhibition - 0.8451 84.51%
CYP2C8 inhibition + 0.8123 81.23%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7047 70.47%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3879 38.79%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5196 51.96%
skin sensitisation - 0.8071 80.71%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9228 92.28%
Acute Oral Toxicity (c) III 0.5992 59.92%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.7482 74.82%
Thyroid receptor binding - 0.5390 53.90%
Glucocorticoid receptor binding + 0.7168 71.68%
Aromatase binding + 0.6777 67.77%
PPAR gamma + 0.7054 70.54%
Honey bee toxicity - 0.6510 65.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9266 92.66%

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 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.01% 89.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 91.19% 98.46%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.57% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.61% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.55% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.90% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.59% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.50% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 88.28% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.35% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.25% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 86.15% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.05% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.26% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.21% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.85% 93.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.82% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.41% 88.56%

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 23247208
LOTUS LTS0035238
wikiData Q105151039