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(2R,3R,4S,5S,6R)-2-[[(1S,2R,4S)-8-hydroxy-1,6-dimethyl-4-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-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 4205a6a9-c291-4f96-b90f-f3ded4b5902f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(1S,2R,4S)-8-hydroxy-1,6-dimethyl-4-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O17/c1-10(2)13-6-16(46-31-27(42)24(39)21(36)17(7-33)47-31)12(4)19-14(13)5-11(3)29(23(19)38)49-32-28(43)25(40)22(37)18(48-32)9-45-30-26(41)20(35)15(34)8-44-30/h5,10,12-13,15-18,20-22,24-28,30-43H,6-9H2,1-4H3/t12-,13+,15-,16-,17-,18-,20+,21-,22-,24+,25+,26-,27-,28-,30+,31-,32+/m1/s1
InChI Key YHXAOIONEYKJAQ-LBPRFEQTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O17
Molecular Weight 706.70 g/mol
Exact Mass 706.30480012 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.23
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,2R,4S)-8-hydroxy-1,6-dimethyl-4-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-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 + 0.6440 64.40%
Caco-2 - 0.8831 88.31%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5888 58.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5637 56.37%
P-glycoprotein inhibitior - 0.4713 47.13%
P-glycoprotein substrate + 0.5587 55.87%
CYP3A4 substrate + 0.6643 66.43%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.7851 78.51%
CYP3A4 inhibition - 0.9786 97.86%
CYP2C9 inhibition - 0.9390 93.90%
CYP2C19 inhibition - 0.9156 91.56%
CYP2D6 inhibition - 0.8978 89.78%
CYP1A2 inhibition - 0.7865 78.65%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7147 71.47%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.8281 82.81%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis + 0.5892 58.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7107 71.07%
Micronuclear - 0.7041 70.41%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.8901 89.01%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9826 98.26%
Acute Oral Toxicity (c) III 0.6727 67.27%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.6039 60.39%
Thyroid receptor binding - 0.5111 51.11%
Glucocorticoid receptor binding - 0.4714 47.14%
Aromatase binding + 0.6358 63.58%
PPAR gamma + 0.6677 66.77%
Honey bee toxicity - 0.7336 73.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8173 81.73%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.33% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.98% 89.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.29% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.83% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.25% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 88.02% 93.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.28% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.23% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 86.80% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.28% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.97% 83.57%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.70% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.52% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.09% 99.15%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.99% 90.24%
CHEMBL4208 P20618 Proteasome component C5 83.71% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.84% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.38% 91.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.25% 95.83%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.54% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.54% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.83% 93.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.41% 80.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.27% 95.56%

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.
Alangium premnifolium

Cross-Links

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PubChem 162859712
LOTUS LTS0099483
wikiData Q105348650