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(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-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 1ee4b710-9363-4bb7-a484-b875b84c1ade
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H72O18/c1-19-8-13-46-15-14-45(7)44(6)12-9-23-42(3,4)25(10-11-43(23,5)36(44)35-37(62-35)47(45,24(46)16-19)65-41(46)57)61-40-34(64-38-31(55)29(53)26(50)20(2)58-38)33(28(52)22(18-49)60-40)63-39-32(56)30(54)27(51)21(17-48)59-39/h20-40,48-56H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40-,43-,44+,45-,46-,47+/m0/s1
InChI Key IWZZBOZUFJOAFX-CPADQWHSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O18
Molecular Weight 925.10 g/mol
Exact Mass 924.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,10,10,14,15-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7589 75.89%
Caco-2 - 0.8817 88.17%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7724 77.24%
OATP2B1 inhibitior - 0.8768 87.68%
OATP1B1 inhibitior + 0.7947 79.47%
OATP1B3 inhibitior + 0.8987 89.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5994 59.94%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate + 0.5350 53.50%
CYP3A4 substrate + 0.7418 74.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.8934 89.34%
CYP2C9 inhibition - 0.7157 71.57%
CYP2C19 inhibition - 0.8070 80.70%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8168 81.68%
CYP2C8 inhibition + 0.6866 68.66%
CYP inhibitory promiscuity - 0.9007 90.07%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6501 65.01%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6190 61.90%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6831 68.31%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6380 63.80%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4541 45.41%
Acute Oral Toxicity (c) I 0.4484 44.84%
Estrogen receptor binding + 0.7512 75.12%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding - 0.5791 57.91%
Glucocorticoid receptor binding + 0.6648 66.48%
Aromatase binding + 0.6563 65.63%
PPAR gamma + 0.7433 74.33%
Honey bee toxicity - 0.6316 63.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9850 98.50%

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 96.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.98% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 93.72% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.69% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.65% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.18% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.49% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.23% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.08% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.78% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.77% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.30% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.85% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.05% 95.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.04% 90.08%

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.
Euptelea polyandra

Cross-Links

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PubChem 101720627
NPASS NPC27014
LOTUS LTS0020033
wikiData Q105121993