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calyxin E

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 da37a201-f275-4dd1-b7a3-409bb32f2088
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 7-hydroxy-8-[(E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
SMILES (Canonical) COC1=C2C(=O)CC(OC2=C(C(=C1)O)C(CC(CCC3=CC=C(C=C3)O)O)C=CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O
SMILES (Isomeric) COC1=C2C(=O)CC(OC2=C(C(=C1)O)C(C[C@H](CCC3=CC=C(C=C3)O)O)/C=C/C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
InChI InChI=1S/C35H34O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-9-16-27(38)17-10-23)24(8-2-21-3-11-25(36)12-4-21)18-28(39)15-7-22-5-13-26(37)14-6-22/h2-6,8-14,16-17,20,24,28,31,36-40H,7,15,18-19H2,1H3/b8-2+/t24?,28-,31?/m0/s1
InChI Key LQWWCAPEPBPSDD-FYELDJPQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H34O8
Molecular Weight 582.60 g/mol
Exact Mass 582.22536804 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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CHEMBL452916
DTXSID601100047
2,3-Dihydro-7-hydroxy-8-[(3S)-3-hydroxy-5-(4-hydroxyphenyl)-1-[(1E)-2-(4-hydroxyphenyl)ethenyl]pentyl]-2-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one
205313-08-2

2D Structure

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2D Structure of calyxin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.8561 85.61%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8480 84.80%
OATP2B1 inhibitior - 0.5661 56.61%
OATP1B1 inhibitior + 0.8588 85.88%
OATP1B3 inhibitior + 0.9580 95.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9768 97.68%
P-glycoprotein inhibitior + 0.8723 87.23%
P-glycoprotein substrate + 0.6423 64.23%
CYP3A4 substrate + 0.6711 67.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7319 73.19%
CYP3A4 inhibition - 0.5185 51.85%
CYP2C9 inhibition - 0.5672 56.72%
CYP2C19 inhibition + 0.7324 73.24%
CYP2D6 inhibition - 0.6800 68.00%
CYP1A2 inhibition + 0.7817 78.17%
CYP2C8 inhibition + 0.7391 73.91%
CYP inhibitory promiscuity + 0.7037 70.37%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5308 53.08%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8949 89.49%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8903 89.03%
Micronuclear - 0.5141 51.41%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8296 82.96%
Acute Oral Toxicity (c) I 0.3509 35.09%
Estrogen receptor binding + 0.8625 86.25%
Androgen receptor binding + 0.8245 82.45%
Thyroid receptor binding + 0.6168 61.68%
Glucocorticoid receptor binding + 0.7338 73.38%
Aromatase binding - 0.6712 67.12%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity - 0.6237 62.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9252 92.52%

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 99.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.09% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.55% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.47% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.83% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.43% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.38% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.69% 89.00%
CHEMBL2535 P11166 Glucose transporter 90.03% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.51% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.48% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.58% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.84% 93.99%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.01% 100.00%
CHEMBL3194 P02766 Transthyretin 86.54% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.37% 85.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.34% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.81% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 82.60% 93.31%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 82.39% 97.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.64% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.42% 96.95%

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.
Alpinia roxburghii

Cross-Links

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PubChem 44559999
NPASS NPC257166
ChEMBL CHEMBL452916
LOTUS LTS0076632
wikiData Q105155932