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2-[4,5-Dihydroxy-2-[2-hydroxy-6-(3-hydroxy-4-methylphenyl)-2,5-dimethylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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 d173def0-3331-4497-9c9b-6a6e1f9601ab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[4,5-dihydroxy-2-[2-hydroxy-6-(3-hydroxy-4-methylphenyl)-2,5-dimethylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O12/c1-12-6-7-15(9-16(12)29)14(3)13(2)8-19(27(4,5)35)38-26-24(22(33)21(32)18(10-28)37-26)39-25-23(34)20(31)17(30)11-36-25/h6-7,9,13-14,17-26,28-35H,8,10-11H2,1-5H3
InChI Key HGLOWJDVJNISEN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O12
Molecular Weight 560.60 g/mol
Exact Mass 560.28327683 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[2-hydroxy-6-(3-hydroxy-4-methylphenyl)-2,5-dimethylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5400 54.00%
Caco-2 - 0.8504 85.04%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6894 68.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7760 77.60%
P-glycoprotein inhibitior - 0.5665 56.65%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6404 64.04%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8220 82.20%
CYP3A4 inhibition - 0.9499 94.99%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.9155 91.55%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.7789 77.89%
CYP2C8 inhibition - 0.5859 58.59%
CYP inhibitory promiscuity - 0.9212 92.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9483 94.83%
Skin irritation - 0.8290 82.90%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8092 80.92%
Micronuclear - 0.7441 74.41%
Hepatotoxicity - 0.6427 64.27%
skin sensitisation - 0.8535 85.35%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.9341 93.41%
Acute Oral Toxicity (c) III 0.7121 71.21%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding - 0.5360 53.60%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.5506 55.06%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.6895 68.95%
Honey bee toxicity - 0.7545 75.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8128 81.28%

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 99.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.07% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 96.72% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 92.21% 90.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 91.25% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.63% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.46% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.83% 99.15%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.46% 90.93%
CHEMBL4208 P20618 Proteasome component C5 86.29% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.18% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.66% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.51% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 84.79% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 84.69% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.08% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 83.88% 95.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.83% 97.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.15% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.87% 96.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.72% 92.68%
CHEMBL5028 O14672 ADAM10 82.58% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.85% 85.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.15% 93.65%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.97% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.92% 99.17%
CHEMBL1977 P11473 Vitamin D receptor 80.36% 99.43%

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.
There are no matching plants.

Cross-Links

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PubChem 162928932
LOTUS LTS0153526
wikiData Q104167826