PlantaeDB Logo
Login Sign-up

Cyclokuraridin

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 36636c74-13cb-44ee-9310-1081c09e13bf
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
IUPAC Name (E)-3-(2,4-dihydroxyphenyl)-1-[5-hydroxy-7-methoxy-2,2-dimethyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]prop-2-en-1-one
SMILES (Canonical) CC(=CCC1CC2=C(C(=C(C=C2OC1(C)C)OC)C(=O)C=CC3=C(C=C(C=C3)O)O)O)C
SMILES (Isomeric) CC(=CCC1CC2=C(C(=C(C=C2OC1(C)C)OC)C(=O)/C=C/C3=C(C=C(C=C3)O)O)O)C
InChI InChI=1S/C26H30O6/c1-15(2)6-9-17-12-19-22(32-26(17,3)4)14-23(31-5)24(25(19)30)20(28)11-8-16-7-10-18(27)13-21(16)29/h6-8,10-11,13-14,17,27,29-30H,9,12H2,1-5H3/b11-8+
InChI Key JJMWPCIGAITBBF-DHZHZOJOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C26H30O6
Molecular Weight 438.50 g/mol
Exact Mass 438.20423867 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
CHEMBL498464

2D Structure

Top
2D Structure of Cyclokuraridin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6439 64.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.8798 87.98%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.8220 82.20%
P-glycoprotein substrate + 0.6389 63.89%
CYP3A4 substrate + 0.6764 67.64%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8392 83.92%
CYP3A4 inhibition - 0.7278 72.78%
CYP2C9 inhibition + 0.7802 78.02%
CYP2C19 inhibition + 0.8998 89.98%
CYP2D6 inhibition - 0.6320 63.20%
CYP1A2 inhibition + 0.8733 87.33%
CYP2C8 inhibition + 0.8292 82.92%
CYP inhibitory promiscuity + 0.8859 88.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7005 70.05%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.7220 72.20%
Skin irritation - 0.7550 75.50%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8087 80.87%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7703 77.03%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5159 51.59%
Acute Oral Toxicity (c) III 0.6932 69.32%
Estrogen receptor binding + 0.9433 94.33%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding + 0.6797 67.97%
Glucocorticoid receptor binding + 0.9016 90.16%
Aromatase binding + 0.7140 71.40%
PPAR gamma + 0.8406 84.06%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9878 98.78%

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 99.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.53% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.74% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.25% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.96% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL3194 P02766 Transthyretin 88.93% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.80% 89.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.28% 92.94%
CHEMBL4208 P20618 Proteasome component C5 86.61% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.52% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.55% 85.30%
CHEMBL3401 O75469 Pregnane X receptor 84.08% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.86% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.59% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.50% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.91% 93.99%
CHEMBL340 P08684 Cytochrome P450 3A4 82.87% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 82.72% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.97% 91.07%
CHEMBL2535 P11166 Glucose transporter 81.92% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.59% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.41% 92.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.75% 85.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.31% 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.
Sophora flavescens

Cross-Links

Top
PubChem 16083181
LOTUS LTS0259974
wikiData Q105129733