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Hunterioside

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 aa040904-eb3a-4d8d-9d42-6321521a3fa3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H42N2O14/c1-2-13-16(9-19-22-15(7-8-33-19)14-5-3-4-6-18(14)34-22)17(29(42)43)11-44-30(13)48-32-28(41)26(39)24(37)21(47-32)12-45-31-27(40)25(38)23(36)20(10-35)46-31/h2-6,11,13,16,19-21,23-28,30-41H,1,7-10,12H2,(H,42,43)
InChI Key CTPVWRJHVRXFPI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H42N2O14
Molecular Weight 678.70 g/mol
Exact Mass 678.26360402 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -1.87
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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156431-08-2
3-ethenyl-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
DTXSID20935446
(2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid
3-Ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2H-pyran-5-carboxylic acid (2S-(2alpha,3beta,4beta(R*)))-
2H-Pyran-5-carboxylic acid, 3-ethenyl-2-((6-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-, (2S-(2alpha,3beta,4beta(R*)))-
3-Ethenyl-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-[(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxylic acid

2D Structure

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2D Structure of Hunterioside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8398 83.98%
Caco-2 - 0.8956 89.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.4245 42.45%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.7951 79.51%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9420 94.20%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7070 70.70%
P-glycoprotein inhibitior + 0.5952 59.52%
P-glycoprotein substrate - 0.5440 54.40%
CYP3A4 substrate + 0.6934 69.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.9069 90.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.7617 76.17%
CYP1A2 inhibition - 0.6173 61.73%
CYP2C8 inhibition + 0.6944 69.44%
CYP inhibitory promiscuity - 0.8332 83.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6807 68.07%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.5723 57.23%
Human Ether-a-go-go-Related Gene inhibition + 0.8577 85.77%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6716 67.16%
skin sensitisation - 0.8214 82.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6347 63.47%
Acute Oral Toxicity (c) III 0.6114 61.14%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.6991 69.91%
Thyroid receptor binding + 0.5376 53.76%
Glucocorticoid receptor binding + 0.5544 55.44%
Aromatase binding + 0.5813 58.13%
PPAR gamma + 0.7284 72.84%
Honey bee toxicity - 0.7129 71.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8009 80.09%

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 99.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.00% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.84% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.10% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.79% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.59% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 88.85% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.32% 98.95%
CHEMBL5028 O14672 ADAM10 86.86% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.77% 94.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.91% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.62% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.64% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.61% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.80% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.25% 86.33%

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.
Hunteria zeylanica

Cross-Links

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PubChem 158353
LOTUS LTS0181430
wikiData Q82911496