NPs Basic Information

Name
Daidzein
Molecular Formula C15H10O4
IUPAC Name*
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
InChI
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
InChIKey
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Synonyms
daidzein; 486-66-8; 4',7-Dihydroxyisoflavone; Daidzeol; 7,4'-Dihydroxyisoflavone; 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one; 7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one; 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-; 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone; C15H10O4; 4,7-Dihydroxyisoflavone; MFCD00016954; CHEMBL8145; d-(+)-alpha-methylbenzylamine; CHEBI:28197; 6287WC5J2L; Daidzein,(S); DSSTox_CID_2310; 7-Hydroxy-3-(4-hydroxy-phenyl)-chromen-4-one; DSSTox_RID_76543; DSSTox_GSID_22310; CAS-486-66-8; SMR000326832; CCRIS 7600; K 251b; SR-01000075492; EINECS 207-635-4; BRN 0231523; 4',7-Dihydroxy-iso-flavone; UNII-6287WC5J2L; Isoflavone, 4',7-dihydroxy-; NPI 031E; Spectrum_000255; Tocris-1417; 7-Hydroxy-3-(4-hydroxy-phenyl)-chromone; DAIDZEIN [INCI]; DAIDZEIN [MI]; BiomolKI_000060; Spectrum2_000053; Spectrum3_000191; Spectrum4_001964; Spectrum5_000857; Lopac-D-7802; DAIDZEIN [MART.]; BiomolKI2_000066; DAIDZEIN [USP-RS]; DAIDZEIN [WHO-DD]; UPCMLD-DP052; 4',7-dihydroxy isoflavone; 7-HYDROXY-3-(4-HYDROXYPHENYL)CHROMONE; 4',7-dihydroxy-Isoflavone; Lopac0_000412; Oprea1_182317; Oprea1_305345; SCHEMBL19814; BSPBio_001741; Daidzein, analytical standard; KBioGR_002432; KBioSS_000735; SPECTRUM200789; 5-18-04-00089 (Beilstein Handbook Reference); MLS000859973; MLS001304056; MLS006011853; BIDD:ER0120; DivK1c_001023; SPBio_000205; Daidzein, >=98%, synthetic; BMK1-F12; GTPL2828; MEGxm0_000123; NPI-031E; d-(+)-alpha-methylbenzyl amine; DTXSID9022310; UPCMLD-DP052:001; ACon0_001477; ACon1_000543; BDBM23420; HMS503M07; K-251b; KBio1_001023; KBio2_000735; KBio2_003303; KBio2_005871; KBio3_001241; 4',7-Dihydroxyisoflavone, 97%; NINDS_001023; 7,4'-Dihydroxy-isoflavone (3a); HMS1922P18; HMS2233H24; HMS3261C06; HMS3267J04; HMS3370C03; HMS3412O12; HMS3468L18; HMS3649B20; HMS3655A18; HMS3676O12; ALBB-015933; AMY25222; BCP28286; HY-N0019; Tox21_201444; Tox21_303650; Tox21_500412; BBL010490; CCG-38357; HB2488; LMPK12050038; s1849; STK801626; ZINC18847034; Daidzein (4',7-Dihydroxyisoflavone); 7-hydroxy-3-(4-hydroxyphenyl)-4H-; AKOS002385052; AC-6035; Daidzein, purum, >=98.0% (TLC); DB13182; KS-5260; LP00412; SDCCGMLS-0066422.P001; SDCCGSBI-0050397.P003; IDI1_001023; SMP1_000089; NCGC00015365-01; NCGC00015365-02; NCGC00015365-03; NCGC00015365-04; NCGC00015365-05; NCGC00015365-06; NCGC00015365-07; NCGC00015365-08; NCGC00015365-09; NCGC00015365-10; NCGC00015365-11; NCGC00015365-12; NCGC00015365-13; NCGC00015365-14; NCGC00015365-15; NCGC00015365-16; NCGC00015365-17; NCGC00015365-18; NCGC00015365-31; NCGC00025156-01; NCGC00025156-02; NCGC00025156-03; NCGC00025156-04; NCGC00025156-05; NCGC00025156-06; NCGC00025156-07; NCGC00025156-08; NCGC00025156-09; NCGC00025156-10; NCGC00168978-01; NCGC00168978-02; NCGC00257367-01; NCGC00258995-01; NCGC00261097-01; SY049259; BB 0259520; D2668; EU-0100412; FT-0603419; FT-0665448; FT-0665449; SW218107-2; 7-hydroxy-3-(4-hydroxyphenyl)-chromen-4-one; D 7802; EN300-116213; S00273; US8552057, 7; AB00052712-08; AB00052712_10; 486D668; DAIDZEIN (CONSTITUENT OF ASTRAGALUS) [DSC]; Daidzein, primary pharmaceutical reference standard; Q408732; DAIDZEIN (CONSTITUENT OF RED CLOVER) [DSC]; Q-200924; SR-01000075492-1; SR-01000075492-3; SR-01000075492-7; SR-01000075492-8; BRD-K42095107-001-02-3; BRD-K42095107-001-05-6; BRD-K42095107-001-08-0; SR-01000075492-12; 7-Hydroxy-3-(4-hydroxyphenyl)-4H-1- benzopyran-4-one; 80E3ED75-D852-4D97-9BD6-B5ADE7EA25A1; DAIDZEIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]; Z1494829514; Daidzein, United States Pharmacopeia (USP) Reference Standard; Daidzein, Pharmaceutical Secondary Standard; Certified Reference Material; ZF1
CAS 486-66-8
PubChem CID 5281708
ChEMBL ID CHEMBL8145
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isoflavonoids
        • Subclass: Isoflav-2-enes
          • Direct Parent: Isoflavones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 254.24 ALogp: 2.5
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.695

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.643 MDCK Permeability: 0.00001220
Pgp-inhibitor: 0.006 Pgp-substrate: 0.937
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.23
30% Bioavailability (F30%): 0.856

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.054 Plasma Protein Binding (PPB): 97.08%
Volume Distribution (VD): 0.495 Fu: 1.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.976 CYP1A2-substrate: 0.127
CYP2C19-inhibitor: 0.808 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.375 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.929 CYP2D6-substrate: 0.89
CYP3A4-inhibitor: 0.908 CYP3A4-substrate: 0.173

ADMET: Excretion

Clearance (CL): 7.802 Half-life (T1/2): 0.846

ADMET: Toxicity

hERG Blockers: 0.072 Human Hepatotoxicity (H-HT): 0.053
Drug-inuced Liver Injury (DILI): 0.52 AMES Toxicity: 0.061
Rat Oral Acute Toxicity: 0.333 Maximum Recommended Daily Dose: 0.188
Skin Sensitization: 0.895 Carcinogencity: 0.617
Eye Corrosion: 0.019 Eye Irritation: 0.97
Respiratory Toxicity: 0.101
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001550 0.667 D0R2OA 0.481
ENC001771 0.638 D06TJJ 0.385
ENC003703 0.611 D03UOT 0.357
ENC004476 0.551 D01XBA 0.342
ENC001533 0.486 D0Y2NE 0.341
ENC001548 0.474 D09ZQN 0.341
ENC002800 0.468 D04AIT 0.333
ENC005038 0.440 D00LFB 0.329
ENC002755 0.440 D0K8KX 0.326
ENC004475 0.429 D0JY8T 0.311
*Note: the compound similarity was calculated by RDKIT.