Hyperidixanthone

Details

Top
Internal ID 7d09ea01-5db3-413e-a597-f8a5940de0ce
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 4-hydroxy-1-(4-hydroxy-2,3-dimethoxy-9-oxoxanthen-1-yl)-2,3-dimethoxyxanthen-9-one
SMILES (Canonical) COC1=C(C(=C2C(=C1C3=C4C(=C(C(=C3OC)OC)O)OC5=CC=CC=C5C4=O)C(=O)C6=CC=CC=C6O2)O)OC
SMILES (Isomeric) COC1=C(C(=C2C(=C1C3=C4C(=C(C(=C3OC)OC)O)OC5=CC=CC=C5C4=O)C(=O)C6=CC=CC=C6O2)O)OC
InChI InChI=1S/C30H22O10/c1-35-27-17(19-21(31)13-9-5-7-11-15(13)39-25(19)23(33)29(27)37-3)18-20-22(32)14-10-6-8-12-16(14)40-26(20)24(34)30(38-4)28(18)36-2/h5-12,33-34H,1-4H3
InChI Key BIXXTGSNLBGJIC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C30H22O10
Molecular Weight 542.50 g/mol
Exact Mass 542.12129689 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
CHEBI:70398
Q27138738

2D Structure

Top
2D Structure of Hyperidixanthone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9468 94.68%
Caco-2 - 0.6190 61.90%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.8100 81.00%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8693 86.93%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5507 55.07%
P-glycoprotein inhibitior + 0.8637 86.37%
P-glycoprotein substrate - 0.8730 87.30%
CYP3A4 substrate + 0.5540 55.40%
CYP2C9 substrate - 0.8382 83.82%
CYP2D6 substrate - 0.7720 77.20%
CYP3A4 inhibition - 0.8149 81.49%
CYP2C9 inhibition - 0.7845 78.45%
CYP2C19 inhibition - 0.7197 71.97%
CYP2D6 inhibition - 0.8821 88.21%
CYP1A2 inhibition + 0.5489 54.89%
CYP2C8 inhibition + 0.4544 45.44%
CYP inhibitory promiscuity - 0.5516 55.16%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5581 55.81%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.6973 69.73%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.9643 96.43%
Ames mutagenesis + 0.6436 64.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7329 73.29%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.9432 94.32%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6498 64.98%
Acute Oral Toxicity (c) III 0.5079 50.79%
Estrogen receptor binding + 0.8319 83.19%
Androgen receptor binding + 0.6629 66.29%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.7679 76.79%
Aromatase binding - 0.4947 49.47%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.9164 91.64%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9077 90.77%

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 99.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.64% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.82% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.46% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.42% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.17% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.90% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.40% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.32% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.26% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.22% 93.65%

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.
Hypericum monogynum

Cross-Links

Top
PubChem 50899950
LOTUS LTS0071657
wikiData Q27138738