Natural Product: ENC001539

NPs Basic Information

Download MOL File
Name
Hymecromone
Molecular Formula C10H8O3
IUPAC Name*
7-hydroxy-4-methylchromen-2-one
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O
InChI
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChIKey
HSHNITRMYYLLCV-UHFFFAOYSA-N
Synonyms
4-methylumbelliferone; 90-33-5; Hymecromone; 7-HYDROXY-4-METHYLCOUMARIN; 7-Hydroxy-4-methyl-2H-chromen-2-one; Imecromone; beta-Methylumbelliferone; Cantabiline; Cholestil; Mendiaxon; 4-Methyl-7-hydroxycoumarin; Bilcolic; Bilicante; Cantabilin; 4-MU; Coumarin 4; Cholonerton; Hymecromon; Crodimon; Eurogale; Medilla; Cumarote-C; Omega 127; Pilot 447; 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-; 4-Methylumbelliferon; Himecromona; Hymecromonum; 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one; NSC 9408; NSC 19026; 7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran; 7-hydroxy-4-methylchromen-2-one; LM 94; Coumarin, 7-hydroxy-4-methyl-; LM-94; 7-hydroxy-4-methyl-chromen-2-one; MFCD00006866; 7-hydroxy-4-methyl-coumarin; 2H-1-Benzopyran, 7-hydroxy-4-methyl-2-oxo-; 2H-1-Benzopyren-2-one, 7-hydroxy-4-methyl-; 7-Hydroxy-4-methyl-2-oxo-3-chromene; 4-Methylumbelliferone (4-MU); NSC9408; NSC-9408; NSC19026; NSC-19026; .beta.-Methylumbelliferone; 7-hydroxy-4-methyl coumarin; 4-Methyl-7-hydroxy-coumarin; CHEMBL12208; Resocyanine; CHEBI:17224; 3T5NG4Q468; CAS-90-33-5; NCGC00016345-01; DSSTox_CID_5670; DSSTox_RID_77877; DSSTox_GSID_25670; Imecromone [DCIT]; METHYLUMBELLIFERONE, BETA; WLN: T66 BOVJ E1 IQ; Cholspasmin; Hymechrome; Hymecromonum [INN-Latin]; Himecromona [INN-Spanish]; SMR000471886; 4-Methylumbelliferon [Czech]; 4 Methylumbelliferone; CCRIS 5926; EINECS 201-986-7; BRN 0142217; Himecol; UNII-3T5NG4Q468; AI3-08085; Biliton H; 2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-; Hymecromohe,(S); Cantabiline (TN); 4MU; Hymecromone [USAN:INN:BAN:JAN]; ZZ1; A-Methylumbelliferone; 4-methyl umbelliferone; 4-Methyl-umbelliferone; Coumarin derivative, 3b; HYMECROMONE [MI]; Maybridge1_002078; Prestwick0_000901; Prestwick1_000901; Prestwick2_000901; Prestwick3_000901; HYMECROMONE [INN]; HYMECROMONE [JAN]; Umbelliferone, 4-methyl-; HYMECROMONE [USAN]; 7-Hydroxy-4-methlcoumarin; Methylumbelliferone, .beta.; 4-methyl-7-hydroxy-cumarin; 7-hydroxy-4-methyl-coumari; HYMECROMONE [MART.]; SCHEMBL24150; BSPBio_000742; HYMECROMONE [WHO-DD]; 5-18-01-00439 (Beilstein Handbook Reference); 7-hydroxy-4-methyl coumarine; 79566-13-5; MLS001074671; MLS004491718; 4-Methyl-7-hydroxyl Coumarin; SPBio_002941; 4-Methylumbelliferone - 4-MU; BPBio1_000818; MEGxp0_001898; 7-hydroxy-4-methyl-2-coumarin; 4-Methylumbelliferone, >=98%; DTXSID8025670; ACon1_002401; cid_5280567; HMS547G10; Hymecromone (JP17/USAN/INN); ZINC58121; 7-Hydroxy-4-methyl-2-chromenone; HMS1570F04; HMS2097F04; HMS2267L19; HMS3264E04; HMS3655L16; HMS3714F04; HYMECROMONE [EP MONOGRAPH]; Pharmakon1600-01506174; BCP06770; HY-N0187; Tox21_110385; Tox21_300915; BBL000531; BDBM50022178; CCG-47894; NSC760397; s2256; STK364326; 7-Hydroxy-4-methyl-2H-2-chromenone; AKOS000119370; Tox21_110385_1; 2-Hydroxy-4-methyl-7H-chromen-7-one; AM85958; CS-7560; DB07118; NSC-760397; NCGC00016345-02; NCGC00016345-03; NCGC00016345-04; NCGC00016345-05; NCGC00016345-08; NCGC00016345-09; NCGC00169880-01; NCGC00169880-02; NCGC00257522-01; 7-Hydroxy-4-methyl-2H-chromen-2-one #; AC-22306; AS-13247; NCI60_042099; SY017941; DB-029370; 2-Hydroxy-4-methyl-7H-1-benzopyran-7-one; AB00443536; FT-0602257; FT-0658701; FT-0660634; M0453; SW197287-3; EN300-16753; C03081; D00170; D70647; M-5410; 7-Hydroxy-4-methylcoumarin|4-Methylumbelliferone; AB00443536_08; A843515; Q904431; SR-01000637483; SR-01000637483-1; SR-01000637483-3; BRD-K46424862-001-02-6; BRD-K46424862-001-04-2; Z56763041; F0849-0318; F1918-0038
CAS 90-33-5
PubChem CID 5280567
ChEMBL ID CHEMBL12208
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: Hydroxycoumarins
          • Direct Parent: 7-hydroxycoumarins

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: 176.17 ALogp: 1.9
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.627

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.001 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.952
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.047 Plasma Protein Binding (PPB): 89.28%
Volume Distribution (VD): 0.573 Fu: 14.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.944
CYP2C19-inhibitor: 0.303 CYP2C19-substrate: 0.078
CYP2C9-inhibitor: 0.076 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.351 CYP2D6-substrate: 0.888
CYP3A4-inhibitor: 0.303 CYP3A4-substrate: 0.234

ADMET: Excretion

Clearance (CL): 13.153 Half-life (T1/2): 0.813

ADMET: Toxicity

hERG Blockers: 0.084 Human Hepatotoxicity (H-HT): 0.104
Drug-inuced Liver Injury (DILI): 0.648 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.142 Maximum Recommended Daily Dose: 0.859
Skin Sensitization: 0.543 Carcinogencity: 0.675
Eye Corrosion: 0.68 Eye Irritation: 0.992
Respiratory Toxicity: 0.233
*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.