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Xanthoquinodin-A1; Xanthoquinodin-C

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 77795d16-47c3-4e4c-b5b8-f2931ebdbcb1
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 8,13,15,20,22-pentahydroxy-24-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3,5(14),12,15,19,21(26),22,24,28-nonaene-7-carboxylate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CCC(C7(O6)C(=O)OC)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=C45)O)C(=C7C(=O)CCC(C7(O6)C(=O)OC)O)O)O
InChI InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)26(37)23-24(35)13-5-6-30(23,28(14)39)10-12-9-17-21(25(36)19(12)13)27(38)22-15(32)3-4-18(34)31(22,42-17)29(40)41-2/h5-9,13,18,33-34,36-38H,3-4,10H2,1-2H3
InChI Key XCWGCTNGDUDAMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H24O11
Molecular Weight 572.50 g/mol
Exact Mass 572.13186158 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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BS-1302
NCGC00380623-01!

2D Structure

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2D Structure of Xanthoquinodin-A1; Xanthoquinodin-C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9065 90.65%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5686 56.86%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8584 85.84%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7891 78.91%
BSEP inhibitior + 0.8762 87.62%
P-glycoprotein inhibitior + 0.7110 71.10%
P-glycoprotein substrate + 0.5759 57.59%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7930 79.30%
CYP2C9 inhibition - 0.6936 69.36%
CYP2C19 inhibition - 0.6409 64.09%
CYP2D6 inhibition - 0.7392 73.92%
CYP1A2 inhibition - 0.5913 59.13%
CYP2C8 inhibition + 0.7060 70.60%
CYP inhibitory promiscuity - 0.8140 81.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7129 71.29%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.5028 50.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4498 44.98%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8178 81.78%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4501 45.01%
Acute Oral Toxicity (c) I 0.3837 38.37%
Estrogen receptor binding + 0.8098 80.98%
Androgen receptor binding + 0.7135 71.35%
Thyroid receptor binding + 0.5471 54.71%
Glucocorticoid receptor binding + 0.7845 78.45%
Aromatase binding + 0.6392 63.92%
PPAR gamma + 0.6252 62.52%
Honey bee toxicity - 0.7627 76.27%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9330 93.30%

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 99.35% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.66% 96.38%
CHEMBL261 P00915 Carbonic anhydrase I 95.84% 96.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL205 P00918 Carbonic anhydrase II 94.16% 98.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.15% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.94% 91.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.72% 91.07%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.07% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.67% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.64% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.54% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 90.22% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.71% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.88% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.63% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.59% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.62% 93.04%
CHEMBL4208 P20618 Proteasome component C5 86.54% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.11% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.88% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.58% 93.03%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.14% 95.52%
CHEMBL230 P35354 Cyclooxygenase-2 83.92% 89.63%
CHEMBL5028 O14672 ADAM10 82.73% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.67% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.49% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL2056 P21728 Dopamine D1 receptor 81.65% 91.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.81% 95.93%

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.
There are no matching plants.

Cross-Links

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PubChem 10076783
LOTUS LTS0262725
wikiData Q104200854