NPs Basic Information

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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000798 0.714 D0FA2O 0.361
ENC001562 0.522 D04AIT 0.306
ENC002806 0.458 D0K8KX 0.297
ENC001537 0.442 D08ZEB 0.288
ENC001561 0.440 D08SKH 0.281
ENC001393 0.431 D0G5UB 0.280
ENC002801 0.429 D0Z3DY 0.276
ENC001617 0.423 D0U5QK 0.269
ENC005178 0.423 D0QV5T 0.263
ENC001447 0.412 D03GET 0.263
*Note: the compound similarity was calculated by RDKIT.