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Alatachalcone

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 1579ff54-ae81-41fa-b8f0-efd88caa4a1c
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
IUPAC Name (E)-3-[3-[4-[5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILES (Canonical) C1=CC(=CC=C1CC2C(C(OC2C3=C(C=C(C(=C3)C4C(C(OC5=C4C=CC(=C5)O)C6=CC=C(C=C6)O)C7=C(C=CC(=C7)C=CC(=O)C8=C(C=C(C=C8)O)O)O)O)O)C9=CC=C(C=C9)O)C(=O)C1=C(C=C(C=C1)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CC2C(C(OC2C3=C(C=C(C(=C3)C4C(C(OC5=C4C=CC(=C5)O)C6=CC=C(C=C6)O)C7=C(C=CC(=C7)/C=C/C(=O)C8=C(C=C(C=C8)O)O)O)O)O)C9=CC=C(C=C9)O)C(=O)C1=C(C=C(C=C1)O)O)O
InChI InChI=1S/C60H48O15/c61-34-9-1-30(2-10-34)24-46-56(57(73)41-19-16-38(65)26-50(41)70)59(33-7-13-36(63)14-8-33)75-60(46)45-28-44(51(71)29-52(45)72)54-42-20-17-39(66)27-53(42)74-58(32-5-11-35(62)12-6-32)55(54)43-23-31(4-22-48(43)68)3-21-47(67)40-18-15-37(64)25-49(40)69/h1-23,25-29,46,54-56,58-66,68-72H,24H2/b21-3+
InChI Key BGVKMLWXPHVRBN-WSVFEZOKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H48O15
Molecular Weight 1009.00 g/mol
Exact Mass 1008.29932082 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 10.20
Atomic LogP (AlogP) 10.56
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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142451-50-1
(E)-3-[3-[4-[5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CCRIS 5446
2-Propen-1-one, 3-(3-(4-(5-(4-(2,4-dihydroxybenzoyl)tetrahydro-5-(4-hydroxyphenyl)-3-((4-hydroxyphenyl)methyl)-2-furanyl)-2,4-dihydroxyphenyl)-3,4-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-3-yl)-4-hydroxyphenyl)-1-(2,4-dihydroxyphenyl)-

2D Structure

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2D Structure of Alatachalcone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9673 96.73%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7652 76.52%
OATP2B1 inhibitior - 0.7061 70.61%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.8422 84.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7768 77.68%
P-glycoprotein inhibitior + 0.7357 73.57%
P-glycoprotein substrate + 0.6342 63.42%
CYP3A4 substrate + 0.6891 68.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8182 81.82%
CYP3A4 inhibition + 0.7310 73.10%
CYP2C9 inhibition + 0.9330 93.30%
CYP2C19 inhibition + 0.7104 71.04%
CYP2D6 inhibition - 0.8819 88.19%
CYP1A2 inhibition + 0.6669 66.69%
CYP2C8 inhibition + 0.8618 86.18%
CYP inhibitory promiscuity + 0.8770 87.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4677 46.77%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8916 89.16%
Skin irritation - 0.5847 58.47%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6830 68.30%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.7809 78.09%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6719 67.19%
Acute Oral Toxicity (c) II 0.5918 59.18%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.7617 76.17%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding - 0.4886 48.86%
Aromatase binding - 0.4886 48.86%
PPAR gamma + 0.7394 73.94%
Honey bee toxicity - 0.7255 72.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9783 97.83%

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 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.15% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.02% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.89% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL3194 P02766 Transthyretin 90.73% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.14% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.08% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.98% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.16% 85.00%
CHEMBL206 P03372 Estrogen receptor alpha 87.07% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.89% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.34% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.91% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.78% 96.95%
CHEMBL2535 P11166 Glucose transporter 84.72% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 84.45% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.86% 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.
Lophira lanceolata

Cross-Links

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PubChem 16131034
LOTUS LTS0241376
wikiData Q104935754