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epicalyxin F

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 4a739d99-4a09-427f-ae44-50c19858a50d
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (E)-1-[2,4-dihydroxy-3-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) COC1=C(C(=C(C(=C1)O)C2CC(OC(C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)C=CC5=CC=C(C=C5)O
SMILES (Isomeric) COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H](C2)C3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)C(=O)/C=C/C5=CC=C(C=C5)O
InChI InChI=1S/C35H34O8/c1-42-32-20-30(40)33(35(41)34(32)29(39)17-7-22-4-12-26(37)13-5-22)24-18-28(16-6-21-2-10-25(36)11-3-21)43-31(19-24)23-8-14-27(38)15-9-23/h2-5,7-15,17,20,24,28,31,36-38,40-41H,6,16,18-19H2,1H3/b17-7+/t24-,28+,31+/m1/s1
InChI Key LPRJKEYEZOKENY-VKTVXKIRSA-N
Popularity 6 references 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 6.70
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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CHEMBL447717
NSC740601
NSC-740601
(E)-1-[2,4-dihydroxy-3-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

2D Structure

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2D Structure of epicalyxin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8879 88.79%
Caco-2 - 0.8272 82.72%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8594 85.94%
OATP2B1 inhibitior - 0.7066 70.66%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.8761 87.61%
P-glycoprotein substrate + 0.5800 58.00%
CYP3A4 substrate + 0.6505 65.05%
CYP2C9 substrate - 0.7968 79.68%
CYP2D6 substrate - 0.8241 82.41%
CYP3A4 inhibition + 0.7835 78.35%
CYP2C9 inhibition + 0.6070 60.70%
CYP2C19 inhibition + 0.8491 84.91%
CYP2D6 inhibition - 0.6975 69.75%
CYP1A2 inhibition + 0.7063 70.63%
CYP2C8 inhibition + 0.9219 92.19%
CYP inhibitory promiscuity + 0.9062 90.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9039 90.39%
Carcinogenicity (trinary) Non-required 0.6997 69.97%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7897 78.97%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8905 89.05%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.7947 79.47%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9071 90.71%
Acute Oral Toxicity (c) III 0.4610 46.10%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.8011 80.11%
Thyroid receptor binding + 0.5328 53.28%
Glucocorticoid receptor binding + 0.6665 66.65%
Aromatase binding - 0.6026 60.26%
PPAR gamma + 0.7041 70.41%
Honey bee toxicity - 0.8193 81.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9553 95.53%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.65% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.01% 86.33%
CHEMBL3194 P02766 Transthyretin 95.27% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.12% 93.99%
CHEMBL4208 P20618 Proteasome component C5 90.91% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.44% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.08% 96.00%
CHEMBL2581 P07339 Cathepsin D 89.93% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.87% 85.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.73% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.69% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.94% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.31% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.01% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.74% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.39% 97.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.07% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.96% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.50% 85.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.11% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 83.05% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 80.10% 94.73%

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 11635614
NPASS NPC37253
ChEMBL CHEMBL447717
LOTUS LTS0151710
wikiData Q105155329