NPs Basic Information

Name
Quercetin
Molecular Formula C15H10O7
IUPAC Name*
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InChI
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey
REFJWTPEDVJJIY-UHFFFAOYSA-N
Synonyms
quercetin; 117-39-5; Meletin; Sophoretin; Quercetine; Xanthaurine; Quercetol; Quertine; 3,3',4',5,7-Pentahydroxyflavone; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one; Quercitin; Cyanidelonon 1522; 3,5,7,3',4'-Pentahydroxyflavone; Flavin meletin; Quertin; T-Gelb bzw. grun 1; C.I. Natural Yellow 10; Quercetin content; Kvercetin; C.I. 75670; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one; C.I. Natural red 1; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one; Corvitin; Cyanidenolon 1522; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-; 3',4',5,7-Tetrahydroxyflavan-3-ol; Flavone, 3,3',4',5,7-pentahydroxy-; C.I. Natural yellow 10 & 13; NSC 9219; Lipoflavon; CCRIS 1639; Korvitin; HSDB 3529; NCI-C60106; 3',4',5,7-tetrahydroxyflavon-3-ol; 3'-hydroxykaempferol; 3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on; CHEBI:16243; AI3-26018; NSC9219; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one; NSC-9219; CHEMBL50; MFCD00006828; 9IKM0I5T1E; 2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one; 74893-81-5; Ci-75670; NSC-57655; Kvercetin [Czech]; LDN-0052529; Natural Yellow 10; Flavone, 3,4',5,5',7-pentahydroxy-; 3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one; DSSTox_CID_1218; CI Natural Yellow 10; 7255-55-2; DSSTox_RID_76017; DSSTox_GSID_21218; QUE; BRD9794; BRD-9794; CAS-117-39-5; NSC57655; NSC58588; SR-01000076098; EINECS 204-187-1; UNII-9IKM0I5T1E; MixCom3_000183; BRN 0317313; CI 75670; Ritacetin; Quer; 4dfu; 4mra; Quercetin2H2O; Meletin;Sophoretin; KUC104418N; KUC107684N; 3,3',4,5,7-Pentahydroxyflavone; Quercetin-[d3]; LIM-5662; LNS-5662; TNP00070; TNP00089; KSC-23-76; Quercetin_sathishkumar; KSC-10-126; Quercetin (Sophoretin); Quercetin - Sophoretin; Spectrum_000124; Tocris-1125; 3cf8; QUERCETIN [DSC]; QUERCETIN [MI]; BiomolKI_000062; QUERCETIN [HSDB]; QUERCETIN [IARC]; QUERCETIN [INCI]; Maybridge1_008992; Prestwick0_000507; Prestwick1_000507; Prestwick2_000507; Prestwick3_000507; Spectrum2_000059; Spectrum3_000642; Spectrum4_000807; Spectrum5_001389; Lopac-Q-0125; QUERCETIN [VANDF]; P0042; C.I. natural yellow 13; BiomolKI2_000068; Enicostemma Littorale Blume; UPCMLD-DP081; Q 0125; QUERCETIN [USP-RS]; QUERCETIN [WHO-DD]; NCIOpen2_007628; NCIOpen2_007882; BIDD:PXR0007; Lopac0_000999; SCHEMBL19723; BSPBio_000433; BSPBio_001068; BSPBio_002243; KBioGR_000408; KBioGR_001293; KBioSS_000408; KBioSS_000584; 5-18-05-00494 (Beilstein Handbook Reference); MLS006011766; BIDD:ER0315; DivK1c_000485; SCHEMBL219729; SPECTRUM1500672; CU-01000012502-3; SPBio_000217; SPBio_002354; BDBM7460; BPBio1_000477; GTPL5346; MEGxp0_000381; SGCUT00001; 3,4',5,7-Pentahydroxyflavone; DTXSID4021218; NIOSH/LK8760000; UPCMLD-DP081:001; ACon1_000560; HMS501I07; KBio1_000485; KBio2_000408; KBio2_000584; KBio2_002976; KBio2_003152; KBio2_005544; KBio2_005720; KBio3_000775; KBio3_000776; KBio3_001463; 3,7,3',4'-Pentahydroxyflavone; NINDS_000485; Quercetin (constituent of ginkgo); 3',5,7-Tetrahydroxyflavan-3-ol; Bio1_000369; Bio1_000858; Bio1_001347; Bio2_000374; Bio2_000854; HMS1362F09; HMS1792F09; HMS1923O19; HMS1990F09; HMS3263G19; HMS3267M12; HMS3414J21; HMS3649D04; HMS3656C15; HMS3678J19; to_000078; ZINC3869685; 3,5,7,3',4'-Pentahydroxyflavon; Tox21_202308; Tox21_300285; Tox21_500999; BBL005513; CCG-40054; Flavone,3',4',5,7-pentahydroxy-; HB0542; LMPK12110004; NSC 57655; NSC324608; NSC756660; s2391; STK365650; Quercetin, >=95% (HPLC), solid; 3,4',5,5',7-pentahydroxy-Flavone; AKOS000511724; Quercetin 1000 microg/mL in Acetone; CS-3981; DB04216; DS-3416; LP00999; NSC-756660; SDCCGSBI-0050972.P003; IDI1_000485; IDI1_002129; LDN 0052529; SMP1_000252; NCGC00015870-01; NCGC00015870-02; NCGC00015870-03; NCGC00015870-04; NCGC00015870-05; NCGC00015870-06; NCGC00015870-07; NCGC00015870-08; NCGC00015870-09; NCGC00015870-10; NCGC00015870-11; NCGC00015870-12; NCGC00015870-13; NCGC00015870-14; NCGC00015870-15; NCGC00015870-16; NCGC00015870-17; NCGC00015870-18; NCGC00015870-19; NCGC00015870-21; NCGC00015870-22; NCGC00015870-23; NCGC00015870-24; NCGC00015870-25; NCGC00015870-28; NCGC00015870-48; NCGC00015870-50; NCGC00025016-01; NCGC00025016-02; NCGC00025016-03; NCGC00025016-04; NCGC00025016-05; NCGC00025016-06; NCGC00025016-07; NCGC00025016-08; NCGC00168962-01; NCGC00168962-02; NCGC00168962-03; NCGC00168962-04; NCGC00254218-01; NCGC00259857-01; NCGC00261684-01; Quercetin 100 microg/mL in Acetonitrile; AC-19596; AC-29756; HY-18085; NCI60_042036; SMR000112559; SY057722; (+)-3,3',4',5,7-Pentahydroxyflavone; Quercetin, Sophoretin, Meletin, Quercetine; EU-0100999; FT-0603318; FT-0655108; LK87600000; Q0025; SW148203-4; Quercetin; 3,3',4',5,7-Pentahydroxyflavone; 17Q395; C00389; EN300-199773; K00029; S00057; QUERCETIN (CONSTITUENT OF GINKGO) [DSC]; WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ; Flavone, 3,3',4',5,7-pentahydroxy-, (+)-; Q409478; Q-200333; SR-01000076098-1; SR-01000076098-3; SR-01000076098-7; SR-01000076098-8; BRD-K97399794-001-02-1; BRD-K97399794-001-07-0; BRD-K97399794-001-09-6; BRD-K97399794-001-11-2; BRD-K97399794-335-03-1; SR-01000076098-11; Z57176222; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate; 49643640-FD4C-4B93-BD28-0D7C2021CC52; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #; (+)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-; 2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-BENZOPYRAN-4-ONE; 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-,zirconium(2+)salt(1:1); 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)
CAS 117-39-5
PubChem CID 5280343
ChEMBL ID CHEMBL50
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: Flavones
          • Direct Parent: Flavonols

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: 302.23 ALogp: 1.5
HBD: 5 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 127.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.436

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.204 MDCK Permeability: 0.00000769
Pgp-inhibitor: 0.004 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.93
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 95.50%
Volume Distribution (VD): 0.579 Fu: 7.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.943 CYP1A2-substrate: 0.115
CYP2C19-inhibitor: 0.053 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.598 CYP2C9-substrate: 0.643
CYP2D6-inhibitor: 0.411 CYP2D6-substrate: 0.205
CYP3A4-inhibitor: 0.348 CYP3A4-substrate: 0.046

ADMET: Excretion

Clearance (CL): 8.284 Half-life (T1/2): 0.929

ADMET: Toxicity

hERG Blockers: 0.099 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.98 AMES Toxicity: 0.657
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.31
Skin Sensitization: 0.919 Carcinogencity: 0.05
Eye Corrosion: 0.007 Eye Irritation: 0.936
Respiratory Toxicity: 0.072
*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
ENC001548 0.710 D0K8KX 1.000
ENC001534 0.686 D04AIT 0.686
ENC002018 0.562 D06GCK 0.372
ENC002024 0.562 D07MGA 0.360
ENC001772 0.518 D0U3YB 0.319
ENC004389 0.514 D0AZ8C 0.306
ENC002626 0.512 D0I3RO 0.269
ENC001533 0.506 D08LFZ 0.267
ENC004844 0.500 D0V9EN 0.267
ENC004289 0.500 D00KRE 0.263
*Note: the compound similarity was calculated by RDKIT.