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Kuwanol A

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 747f9aae-7aaa-4f9a-969a-22de60d122d9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans
IUPAC Name (1R,9S,13S,21R)-1-(2,4-dihydroxyphenyl)-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
SMILES (Canonical) CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=CC6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O
SMILES (Isomeric) CC1=C[C@H]2[C@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C(C=C(C=C7)O)O
InChI InChI=1S/C34H28O8/c1-17-10-24-23-8-6-22(37)16-30(23)41-34(26-9-7-21(36)15-28(26)39)33(24)25(11-17)32-29(40)12-18(13-31(32)42-34)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,24-25,33,35-40H,10H2,1H3/b3-2+/t24-,25-,33-,34+/m1/s1
InChI Key NDPFVAZTXGLXHQ-QSKHTNTISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H28O8
Molecular Weight 564.60 g/mol
Exact Mass 564.17841785 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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(1R,9S,13S,21R)-1-(2,4-Dihydroxyphenyl)-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

2D Structure

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2D Structure of Kuwanol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9475 94.75%
Caco-2 - 0.8439 84.39%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6073 60.73%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior + 0.8992 89.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9581 95.81%
P-glycoprotein inhibitior + 0.7834 78.34%
P-glycoprotein substrate + 0.5866 58.66%
CYP3A4 substrate + 0.6651 66.51%
CYP2C9 substrate - 0.6216 62.16%
CYP2D6 substrate - 0.7310 73.10%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.8241 82.41%
CYP2C19 inhibition + 0.7206 72.06%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.6088 60.88%
CYP2C8 inhibition + 0.8528 85.28%
CYP inhibitory promiscuity + 0.8490 84.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4369 43.69%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8332 83.32%
Skin irritation - 0.6400 64.00%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8710 87.10%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.7678 76.78%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6253 62.53%
Acute Oral Toxicity (c) III 0.3987 39.87%
Estrogen receptor binding + 0.8357 83.57%
Androgen receptor binding + 0.8204 82.04%
Thyroid receptor binding + 0.6684 66.84%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.5347 53.47%
PPAR gamma + 0.8208 82.08%
Honey bee toxicity - 0.7852 78.52%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9898 98.98%

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%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.54% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.72% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 89.77% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.15% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.87% 96.38%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.75% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.60% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.90% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.50% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.48% 85.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.34% 95.69%
CHEMBL3194 P02766 Transthyretin 85.27% 90.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.97% 95.58%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.87% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.93% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 83.72% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.30% 85.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.15% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.86% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.50% 90.71%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.19% 86.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.16% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.37% 90.24%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.32% 96.42%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%

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 14334319
LOTUS LTS0028570
wikiData Q105177659