PlantaeDB Logo
Login Sign-up

Xanthoquinodin B6

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

Top
Internal ID dbb483b0-7606-45e2-b9b3-fae39fef6688
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name methyl (1R,9R,13S,23S)-5,16,18,23-tetrahydroxy-20-methyl-7,14-dioxo-9-[(2S)-5-oxooxolan-2-yl]-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H26O11/c1-12-7-15-22(16(32)8-12)26(37)24-25(36)14-5-6-30(24,28(15)38)10-13-9-17(33)23-18(34)11-31(29(39)40-2,42-27(23)21(13)14)19-3-4-20(35)41-19/h5-9,14,19,28,32-33,37-38H,3-4,10-11H2,1-2H3/t14-,19-,28-,30-,31+/m0/s1
InChI Key ALUVIUKSLOZQHD-QUIWDRBMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H26O11
Molecular Weight 574.50 g/mol
Exact Mass 574.14751164 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
methyl (1R,9R,13S,23S)-5,16,18,23-tetrahydroxy-20-methyl-7,14-dioxo-9-[(2S)-5-oxooxolan-2-yl]-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate
Methyl (1R,9R,13S,23S)-5,16,18,23-tetrahydroxy-20-methyl-7,14-dioxo-9-((2S)-5-oxooxolan-2-yl)-10-oxahexacyclo(11.10.2.0,.0,.0,.0,)pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylic acid
methyl (1R,9R,13S,23S)-5,16,18,23-tetrahydroxy-20-methyl-7,14-dioxo-9-((2S)-5-oxooxolan-2-yl)-10-oxahexacyclo(11.10.2.01,15.03,12.06,11.017,22)pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylate
Methyl (1R,9R,13S,23S)-5,16,18,23-tetrahydroxy-20-methyl-7,14-dioxo-9-[(2S)-5-oxooxolan-2-yl]-10-oxahexacyclo[11.10.2.0,.0,.0,.0,]pentacosa-3,5,11,15,17(22),18,20,24-octaene-9-carboxylic acid
RefChem:195172
CHEBI:215688

2D Structure

Top
2D Structure of Xanthoquinodin B6

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9540 95.40%
Caco-2 - 0.8501 85.01%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8514 85.14%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.8868 88.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9443 94.43%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate + 0.6056 60.56%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.8134 81.34%
CYP2C9 inhibition - 0.6592 65.92%
CYP2C19 inhibition - 0.6883 68.83%
CYP2D6 inhibition - 0.8531 85.31%
CYP1A2 inhibition - 0.6781 67.81%
CYP2C8 inhibition + 0.6916 69.16%
CYP inhibitory promiscuity - 0.6455 64.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4543 45.43%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4366 43.66%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8343 83.43%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) II 0.3954 39.54%
Estrogen receptor binding + 0.8462 84.62%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.5435 54.35%
Glucocorticoid receptor binding + 0.8391 83.91%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.7022 70.22%
Honey bee toxicity - 0.7409 74.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9874 98.74%

Targets

Top

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 99.55% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.56% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.44% 85.14%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.42% 91.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.39% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.21% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.08% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.03% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.34% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.28% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.73% 91.07%
CHEMBL2581 P07339 Cathepsin D 88.61% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.00% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.67% 94.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.12% 80.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.06% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.91% 92.94%
CHEMBL5028 O14672 ADAM10 81.94% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.71% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.67% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.28% 99.17%
CHEMBL2056 P21728 Dopamine D1 receptor 80.18% 91.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.15% 91.03%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.12% 94.00%

Plants that contains it

Top
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

Top
PubChem 139590959
LOTUS LTS0202301
wikiData Q104914375