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Uncinoside 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 77657020-f2f3-4787-bb14-d16640709659
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [2,6,8-trimethyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl] acetate
SMILES (Canonical) CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)OC3C(C(C(C(O3)CO)O)O)O)C)OC(=O)C
SMILES (Isomeric) CC1=CC(=O)C2=C(C(=C(C(=C2O1)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC(=O)C
InChI InChI=1S/C20H24O10/c1-7-5-11(23)13-18(27-7)8(2)17(9(3)19(13)28-10(4)22)30-20-16(26)15(25)14(24)12(6-21)29-20/h5,12,14-16,20-21,24-26H,6H2,1-4H3/t12-,14-,15+,16-,20+/m1/s1
InChI Key LWUPJUOQFDZAMI-CTXHMNPMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O10
Molecular Weight 424.40 g/mol
Exact Mass 424.13694696 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.18
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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[2,6,8-trimethyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl] acetate
(2,6,8-trimethyl-4-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-5-yl) acetate
RefChem:193058
5-acetoxyl-2,6,8-trimethylchromone 7-O-beta-D-glucopyranoside
474104-96-6
SCHEMBL30621319

2D Structure

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2D Structure of Uncinoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6682 66.82%
Caco-2 - 0.7914 79.14%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5600 56.00%
OATP2B1 inhibitior - 0.8511 85.11%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5731 57.31%
P-glycoprotein inhibitior - 0.6111 61.11%
P-glycoprotein substrate - 0.8488 84.88%
CYP3A4 substrate + 0.5728 57.28%
CYP2C9 substrate - 0.6328 63.28%
CYP2D6 substrate - 0.8810 88.10%
CYP3A4 inhibition - 0.9396 93.96%
CYP2C9 inhibition - 0.9407 94.07%
CYP2C19 inhibition - 0.9459 94.59%
CYP2D6 inhibition - 0.9629 96.29%
CYP1A2 inhibition - 0.8785 87.85%
CYP2C8 inhibition - 0.7043 70.43%
CYP inhibitory promiscuity - 0.9013 90.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7205 72.05%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.8532 85.32%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis + 0.6036 60.36%
Human Ether-a-go-go-Related Gene inhibition + 0.6683 66.83%
Micronuclear + 0.5733 57.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9238 92.38%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7172 71.72%
Acute Oral Toxicity (c) III 0.6097 60.97%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.6390 63.90%
Thyroid receptor binding - 0.5337 53.37%
Glucocorticoid receptor binding + 0.6788 67.88%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.6649 66.49%
Honey bee toxicity - 0.7307 73.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7350 73.50%
Fish aquatic toxicity + 0.8767 87.67%

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 97.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.67% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.79% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.77% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.50% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.82% 86.92%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.46% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.11% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.90% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.68% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.74% 96.95%

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.
Selaginella uncinata

Cross-Links

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PubChem 11743072
NPASS NPC211787
LOTUS LTS0010980
wikiData Q105158606