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Nonioside G

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 58d7b515-a35a-4126-a153-8684f6caf326
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-octanoyloxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
SMILES (Canonical) CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)CCCCCCC)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)CCCCCCC)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H60O18/c1-3-5-7-9-11-13-21(36)46-16-19-24(39)27(42)30(45)33(49-19)52-31-28(43)25(40)20(50-34(31)51-22(37)14-12-10-8-6-4-2)17-47-32-29(44)26(41)23(38)18(15-35)48-32/h18-20,23-35,38-45H,3-17H2,1-2H3/t18-,19-,20-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33+,34+/m1/s1
InChI Key PBQNNOWXXBNMLW-VGBIGFRDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H60O18
Molecular Weight 756.80 g/mol
Exact Mass 756.37796506 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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UNII-7P48R2L7NG
7P48R2L7NG
944746-19-4
beta-D-Glucopyranose, o-beta-D-glucopyranosyl-(1->6)-O-(6-O-(1-oxooctyl)-beta-D-glucopyranosyl-(1->2))-, 1-octanoate
Q27268666
.BETA.-D-GLUCOPYRANOSE, O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-(6-O-(1-OXOOCTYL)-.BETA.-D-GLUCOPYRANOSYL-(1->2))-, 1-OCTANOATE

2D Structure

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2D Structure of Nonioside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7932 79.32%
Caco-2 - 0.8833 88.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8721 87.21%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.8887 88.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6178 61.78%
P-glycoprotein inhibitior + 0.6514 65.14%
P-glycoprotein substrate - 0.8038 80.38%
CYP3A4 substrate + 0.6179 61.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8821 88.21%
CYP3A4 inhibition - 0.7078 70.78%
CYP2C9 inhibition - 0.8872 88.72%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.8890 88.90%
CYP2C8 inhibition - 0.7210 72.10%
CYP inhibitory promiscuity - 0.9559 95.59%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7419 74.19%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.8301 83.01%
Skin corrosion - 0.9648 96.48%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7827 78.27%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7948 79.48%
skin sensitisation - 0.9450 94.50%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.4674 46.74%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding - 0.6038 60.38%
Thyroid receptor binding - 0.6306 63.06%
Glucocorticoid receptor binding - 0.5829 58.29%
Aromatase binding + 0.5749 57.49%
PPAR gamma + 0.5310 53.10%
Honey bee toxicity - 0.8458 84.58%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5615 56.15%
Fish aquatic toxicity + 0.9134 91.34%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.91% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 96.49% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.00% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.62% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.42% 92.08%
CHEMBL299 P17252 Protein kinase C alpha 89.72% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 89.70% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.43% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.78% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.32% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 86.32% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.26% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.16% 96.61%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.99% 91.81%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.76% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.26% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.03% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.28% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.05% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.55% 96.95%

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.
Morinda citrifolia

Cross-Links

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PubChem 86278322
LOTUS LTS0058060
wikiData Q27268666