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epicalyxin I

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 2a6b5b57-f7ca-44db-90b6-c4d44b245542
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (E)-1-[(2S,4S,4aS,5S,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) COC1=C(C2=C(C3CC(OC(C3C(O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)C=CC7=CC=C(C=C7)O
SMILES (Isomeric) COC1=C(C2=C([C@@H]3C[C@@H](O[C@@H]([C@H]3[C@H](O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)/C=C/C7=CC=C(C=C7)O
InChI InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41+/m0/s1
InChI Key UJEBJUQQVRWYAG-VACWHKBWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H38O9
Molecular Weight 686.70 g/mol
Exact Mass 686.25158279 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 8.12
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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CHEMBL503028

2D Structure

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2D Structure of epicalyxin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9586 95.86%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8522 85.22%
OATP2B1 inhibitior - 0.7084 70.84%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9708 97.08%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.8533 85.33%
P-glycoprotein substrate + 0.5579 55.79%
CYP3A4 substrate + 0.6656 66.56%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.7756 77.56%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.7227 72.27%
CYP2C19 inhibition + 0.7877 78.77%
CYP2D6 inhibition - 0.6508 65.08%
CYP1A2 inhibition + 0.7451 74.51%
CYP2C8 inhibition + 0.9193 91.93%
CYP inhibitory promiscuity + 0.8685 86.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4419 44.19%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7762 77.62%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8728 87.28%
Micronuclear + 0.5059 50.59%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7872 78.72%
Acute Oral Toxicity (c) I 0.3842 38.42%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.7927 79.27%
Thyroid receptor binding + 0.5787 57.87%
Glucocorticoid receptor binding + 0.6865 68.65%
Aromatase binding - 0.6279 62.79%
PPAR gamma + 0.7187 71.87%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9294 92.94%

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 98.48% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.44% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.24% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.23% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.04% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.61% 94.45%
CHEMBL3194 P02766 Transthyretin 92.46% 90.71%
CHEMBL4208 P20618 Proteasome component C5 92.32% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.27% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.19% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 89.08% 97.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.55% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.61% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.60% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.77% 92.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.91% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.72% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.60% 86.92%
CHEMBL2581 P07339 Cathepsin D 83.12% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.25% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.83% 91.71%
CHEMBL2535 P11166 Glucose transporter 80.72% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 80.62% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.50% 97.14%

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 11765182
NPASS NPC226462
ChEMBL CHEMBL503028
LOTUS LTS0096562
wikiData Q105273891