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Gingerglycolipid B

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 0980d7d7-4084-4150-ab5e-f9221a6e9237
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > 3-O-beta-D-digalactosyl-sn-glycerols > 1-acyl-3-O-beta-D-digalactosyl-sn-glycerols
IUPAC Name [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
SMILES (Isomeric) CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
InChI Key UHISGSDYAIIBMO-UMLSMIIMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H58O14
Molecular Weight 678.80 g/mol
Exact Mass 678.38265652 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.34
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 23

Synonyms

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88168-90-5
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
beta-D-Galactopyranoside, (2S)-2-hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl 6-O-alpha-D-galactopyranosyl-
CHEBI:184627
DTXSID201316111
C33H58O14
AKOS040734154
C33-H58-O14
beta-D-Galactopyranoside, 2-hydroxy-3-((1-oxo-9,12-octadecadienyl)oxy)propyl 6-O-alpha-D-galactopyranosyl-, (S-(Z,Z))-

2D Structure

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2D Structure of Gingerglycolipid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6098 60.98%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8110 81.10%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.7236 72.36%
OATP1B3 inhibitior + 0.8788 87.88%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7849 78.49%
P-glycoprotein inhibitior + 0.6339 63.39%
P-glycoprotein substrate - 0.7441 74.41%
CYP3A4 substrate + 0.6141 61.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.8112 81.12%
CYP2C9 inhibition - 0.9280 92.80%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9144 91.44%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition - 0.6209 62.09%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7404 74.04%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.7294 72.94%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7902 79.02%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7574 75.74%
skin sensitisation - 0.9143 91.43%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8454 84.54%
Acute Oral Toxicity (c) III 0.5969 59.69%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding - 0.6768 67.68%
Thyroid receptor binding - 0.6075 60.75%
Glucocorticoid receptor binding - 0.6045 60.45%
Aromatase binding + 0.6325 63.25%
PPAR gamma + 0.6103 61.03%
Honey bee toxicity - 0.8805 88.05%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5389 53.89%
Fish aquatic toxicity + 0.8964 89.64%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.06% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.46% 85.94%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.31% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 92.66% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.38% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.18% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.15% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.46% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.66% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 87.24% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.51% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.11% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.56% 94.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.23% 92.32%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.22% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.78% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.12% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.02% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.19% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.38% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.26% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.03% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%

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.
Zingiber officinale

Cross-Links

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PubChem 10009754
NPASS NPC234150
LOTUS LTS0237595
wikiData Q105272916