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(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 f1ba50f4-a2d1-4a34-b4ef-c558864f087d
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-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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/C46H70O17/c1-19-8-13-45-15-14-44(7)43(6)12-9-23-41(3,4)25(10-11-42(23,5)35(43)34-36(60-34)46(44,24(45)16-19)63-40(45)55)59-37-31(54)32(21(48)18-56-37)61-39-33(29(52)27(50)22(17-47)58-39)62-38-30(53)28(51)26(49)20(2)57-38/h20-39,47-54H,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-,42-,43+,44-,45-,46+/m0/s1
InChI Key YRXYUGZXQDLXQA-ISOPHSPWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H70O17
Molecular Weight 895.00 g/mol
Exact Mass 894.46130076 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 7

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-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 + 0.7975 79.75%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7292 72.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7695 76.95%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6594 65.94%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate + 0.6181 61.81%
CYP3A4 substrate + 0.7502 75.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.8209 82.09%
CYP2C9 inhibition - 0.7043 70.43%
CYP2C19 inhibition - 0.8223 82.23%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.8429 84.29%
CYP2C8 inhibition + 0.7213 72.13%
CYP inhibitory promiscuity - 0.9361 93.61%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.5821 58.21%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7450 74.50%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6657 66.57%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) I 0.5249 52.49%
Estrogen receptor binding + 0.7621 76.21%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding - 0.5726 57.26%
Glucocorticoid receptor binding + 0.6810 68.10%
Aromatase binding + 0.6797 67.97%
PPAR gamma + 0.7602 76.02%
Honey bee toxicity - 0.6149 61.49%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9776 97.76%

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 97.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.28% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.07% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 91.55% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 88.67% 95.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.83% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.75% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.31% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.28% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.11% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.72% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.99% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.84% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.23% 91.07%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.58% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 81.86% 94.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.55% 95.83%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.46% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.43% 93.04%

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 10748273
NPASS NPC70746
LOTUS LTS0229392
wikiData Q105353241