NPs Basic Information

Name
Coumarin
Molecular Formula C9H6O2
IUPAC Name*
chromen-2-one
SMILES
C1=CC=C2C(=C1)C=CC(=O)O2
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Synonyms
coumarin; 91-64-5; 2H-Chromen-2-one; 2H-1-Benzopyran-2-one; 1,2-Benzopyrone; cumarin; chromen-2-one; Rattex; Tonka bean camphor; Coumarinic anhydride; Coumarine; cis-o-Coumarinic acid lactone; o-Hydroxycinnamic acid lactone; Coumarinic lactone; Benzo-alpha-pyrone; o-Hydroxycinnamic lactone; 2-Oxo-1,2-benzopyran; Kumarin; 2H-Benzo(b)pyran-2-one; Benzo-a-pyrone; Kumarin [Czech]; 2H-1-Benzopyran, 2-oxo-; 5,6-Benzo-2-pyrone; 5,6-Benzo-alpha-pyrone; 2H-Benzo[b]pyran-2-one; Caswell No. 259C; o-Coumaric acid lactone; o-Hydroxyzimtsaure-lacton; NCI C07103; cis-o-Coumaric acid anhydride; chromenone; Coumarinum; 103802-83-1; o-Hydroxyzimtsaure-lacton [German]; NSC 8774; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone; EPA Pesticide Chemical Code 127301; BRN 0383644; Benzo-.alpha.-pyrone; Cinnamic acid, o-hydroxy-, delta-lactone; CHEBI:28794; AI3-00753; NSC-8774; o-hydroxycinnamic acid delta-lactone; 3-(2-Hydroxyphenyl)-2-propenoic delta-lactone; A4VZ22K1WT; CHEMBL6466; Nci-c07103; 2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone; MLS000028741; DTXSID7020348; NSC8774; NCGC00091502-01; Coumarin, >=98%; SMR000059040; 1-Benzopyran-2-one; DSSTox_CID_348; 2h-chromene-2-one; DSSTox_RID_75529; DSSTox_GSID_20348; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone; benzopyranone; CAS-91-64-5; Coumarin [NF]; COU; CCRIS 181; 2H-Benzopyran-2-one; HSDB 1623; SR-01000721887; 2-oxo-2H-1-benzopyran; EINECS 202-086-7; MFCD00006850; UNII-A4VZ22K1WT; chromen-one; a coumarin; coumarin-; d-lactone; alpha-benzopyrone; benzopyrylium olate; Coumarin (DCF); 1, 2-Benzopyrone; a 1,2-benzopyrone; Venalot mono (TN); Coumarin (prohibited); Spectrum_001336; ST023509; COUMARIN [HSDB]; COUMARIN [IARC]; COUMARIN [INCI]; Opera_ID_268; 2H-Chromen-2-one #; 3-(2-hydroxyphenyl)-; COUMARIN [MI]; 2H-1-benzopyran-2-on; Spectrum2_000303; Spectrum3_001772; Spectrum4_001818; Spectrum5_000555; COUMARINUM [HPUS]; COUMARIN [MART.]; bmse000077; COUMARIN [WHO-DD]; Epitope ID:114082; EC 202-086-7; SCHEMBL6252; WLN: T66 BOVJ; BSPBio_003263; KBioGR_002460; KBioSS_001816; 5-17-10-00143 (Beilstein Handbook Reference); MLS001148422; MLS002454395; {2H-Benzo[b]pyran-2-one}; BIDD:ER0667; SPECTRUM1400208; SPBio_000266; Cinnamic acid, .delta.-lactone; Coumarin, >=99% (HPLC); BDBM12342; KBio2_001816; KBio2_004384; KBio2_006952; KBio3_002764; ZINC74709; GLXC-19130; HMS1923M11; HMS2091E19; HMS2232H18; HMS3369L08; HMS3652B05; HMS3885D09; Pharmakon1600-01400208; AMY37188; HY-N0709; Tox21_111141; Tox21_202427; Tox21_300057; CCG-38580; NSC755852; s4170; STK066167; COUMARIN (PROHIBITED) [FHFI]; AKOS000120175; Tox21_111141_1; 2H-chromen-2-one (ACD/Name 4.0); CR-0048; CS-8148; DB04665; NSC-755852; SDCCGMLS-0066912.P001; NCGC00091502-02; NCGC00091502-03; NCGC00091502-04; NCGC00091502-05; NCGC00091502-06; NCGC00091502-07; NCGC00091502-08; NCGC00091502-09; NCGC00091502-11; NCGC00091502-16; NCGC00254092-01; NCGC00259976-01; Coumarin 1000 microg/mL in Acetonitrile; NCI60_041938; SBI-0061760.P002; DB-057267; Cinnamic acid, o-hydroxy-, .delta.-lactone; Coumarin, Vetec(TM) reagent grade, >=99%; FT-0606287; FT-0665197; SW220278-1; EN300-18115; A14543; BIM-0061760.0001; C05851; D07751; D81844; AB00375898_11; AB00375898_12; Coumarin, primary pharmaceutical reference standard; Q111812; CU-01000013121-2; Q-100890; SR-01000721887-2; SR-01000721887-3; BRD-K23913458-001-02-5; BRD-K23913458-001-13-2; Coumarin, certified reference material, TraceCERT(R); Z57169486; Coumarin, European Pharmacopoeia (EP) Reference Standard; F3096-1712; COUMARIN (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]; COUMARIN (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]; D3E956C4-9541-4F57-9435-7D915C38E19E; 2h-1-benzopyran-2-one;coumarin;2h-chromen-2-one;coumarin ;coumarin (2h-1-benzopyran-2-one) (chromen-2-one);2h-1-benzopyran-2-one coumarin 2h-chromen-2-one coumarin coumarin (2h-1-benzopyran-2-one) (chromen-2-one)
CAS 91-64-5
PubChem CID 323
ChEMBL ID CHEMBL6466
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 146.14 ALogp: 1.4
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.582 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.01 Pgp-substrate: 0.642
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.172 Plasma Protein Binding (PPB): 87.26%
Volume Distribution (VD): 0.833 Fu: 12.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.984 CYP1A2-substrate: 0.904
CYP2C19-inhibitor: 0.564 CYP2C19-substrate: 0.111
CYP2C9-inhibitor: 0.081 CYP2C9-substrate: 0.635
CYP2D6-inhibitor: 0.212 CYP2D6-substrate: 0.638
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.296

ADMET: Excretion

Clearance (CL): 10.851 Half-life (T1/2): 0.721

ADMET: Toxicity

hERG Blockers: 0.165 Human Hepatotoxicity (H-HT): 0.102
Drug-inuced Liver Injury (DILI): 0.845 AMES Toxicity: 0.219
Rat Oral Acute Toxicity: 0.672 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.241 Carcinogencity: 0.892
Eye Corrosion: 0.77 Eye Irritation: 0.992
Respiratory Toxicity: 0.115
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.