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Raduloside

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 dced17e9-0744-4056-a648-4e2828cb91a8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R,5S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)OC6C(C(CO6)(CO)O)O
SMILES (Isomeric) C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O
InChI InChI=1S/C38H50O23/c39-13-37(51)15-56-35(31(37)49)58-23-11-54-33(27(47)26(23)46)55-12-24-29(60-25(45)6-3-17-1-4-19(41)21(43)9-17)30(61-36-32(50)38(52,14-40)16-57-36)28(48)34(59-24)53-8-7-18-2-5-20(42)22(44)10-18/h1-6,9-10,23-24,26-36,39-44,46-52H,7-8,11-16H2/b6-3+/t23-,24+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+/m0/s1
InChI Key HAFORIBGZKFBEN-HNFBPYMXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H50O23
Molecular Weight 874.80 g/mol
Exact Mass 874.27428784 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -4.47
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

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CHEMBL555012

2D Structure

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2D Structure of Raduloside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5483 54.83%
Caco-2 - 0.8837 88.37%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7983 79.83%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8768 87.68%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6394 63.94%
P-glycoprotein inhibitior + 0.6983 69.83%
P-glycoprotein substrate + 0.5499 54.99%
CYP3A4 substrate + 0.7104 71.04%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.8649 86.49%
CYP2C9 inhibition - 0.8401 84.01%
CYP2C19 inhibition - 0.8194 81.94%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7726 77.26%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6078 60.78%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.8114 81.14%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6916 69.16%
Micronuclear - 0.6926 69.26%
Hepatotoxicity - 0.6925 69.25%
skin sensitisation - 0.8143 81.43%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9058 90.58%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.7771 77.71%
Androgen receptor binding + 0.5720 57.20%
Thyroid receptor binding + 0.5380 53.80%
Glucocorticoid receptor binding - 0.4879 48.79%
Aromatase binding + 0.5748 57.48%
PPAR gamma + 0.7306 73.06%
Honey bee toxicity - 0.6208 62.08%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8574 85.74%

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 99.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.21% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 94.81% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.67% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 93.43% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.22% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.18% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL3194 P02766 Transthyretin 89.20% 90.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.61% 94.62%
CHEMBL4581 P52732 Kinesin-like protein 1 87.44% 93.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.13% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL2581 P07339 Cathepsin D 86.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.50% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.32% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.14% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.24% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 85.20% 90.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.02% 96.37%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.10% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.10% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.73% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.51% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.53% 94.80%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.26% 97.21%

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.
Lantana radula

Cross-Links

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PubChem 45270068
LOTUS LTS0016052
wikiData Q105024842