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(5R,10S,13R,16R,19S)-10-[(4S,5S)-4-[(4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one

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 559042fd-fdcf-45e1-b909-f1b82dd4f610
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (5R,10S,13R,16R,19S)-10-[(4S,5S)-4-[(4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74O19/c1-41(2)24-8-11-43(4)25(16-20(50)27-36-46(7,59)45(6)13-15-47(36,40(58)66-45)14-12-44(27,43)5)42(24,3)10-9-26(41)63-37-33(57)34(21(51)19-60-37)64-39-35(31(55)29(53)23(18-49)62-39)65-38-32(56)30(54)28(52)22(17-48)61-38/h20-26,28-35,37-39,48-57,59H,8-19H2,1-7H3/t20-,21+,22?,23-,24?,25?,26+,28-,29?,30?,31+,32-,33?,34+,35?,37?,38+,39?,42+,43-,44?,45?,46+,47?/m1/s1
InChI Key RXALPINRMDHCFJ-IITPARHQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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SCHEMBL30616769

2D Structure

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2D Structure of (5R,10S,13R,16R,19S)-10-[(4S,5S)-4-[(4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7836 78.36%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7982 79.82%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate - 0.5391 53.91%
CYP3A4 substrate + 0.7480 74.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6814 68.14%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7482 74.82%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8163 81.63%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding - 0.5501 55.01%
Glucocorticoid receptor binding + 0.6950 69.50%
Aromatase binding + 0.6435 64.35%
PPAR gamma + 0.7771 77.71%
Honey bee toxicity - 0.6278 62.78%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9411 94.11%

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 97.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.89% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.49% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.25% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.33% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.16% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.54% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 86.29% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.11% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.85% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.08% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.03% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.02% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 83.86% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.37% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.33% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.66% 92.94%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.04% 95.71%
CHEMBL1871 P10275 Androgen Receptor 81.28% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.10% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.70% 99.23%

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.
Ilex kaushue

Cross-Links

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PubChem 5318857
NPASS NPC104183
LOTUS LTS0241360
wikiData Q105246876