UCSF

ZINC00058121

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Other Names:

"7-Hydroxy-4-methylcoumarin, 98%"

2H-1-Benzopyran, 7-hydroxy-4-methyl-2-oxo-; 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-; 2H-1-Benzopyren-2-one, 7-hydroxy-4-methyl-; 4-Methyl-7-hydroxycoumarin; 4-Methylumbelliferon; 4-Methylumbelliferon [Czech]; 4-Methylumbelliferone; 7-Hydroxy-4-methyl-2

2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-, sodium salt; 4-Methyl-7-sodiooxy-2H-1-benzopyran-2-one; 4-Methylumbelliferone sodium; 4-Methylumbelliferone sodium salt; 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one sodium salt; 7-Hydroxy-4-methylcoumarin sodium; C

2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-; 2H-1-Benzopyren-2-one, 7-hydroxy-4-methyl-; 4-Methyl-7-Hydroxycoumarin; 4-Methylumbelliferon; 4-Methylumbelliferone; 7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran; 7-Hydroxy-4-methyl-2-oxo-3-chromene; 7-Hydroxy-4-met

2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-

4-Methyl-7-hydroxycoumarin; 4-methylumbelliferone; 7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran; 7-Hydroxy-4-methyl-2-oxo-3-chromene; 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one; 7-Hydroxy-4-methylcoumarin; Imecromone; beta-Methylumbelliferone

4-Methylumbeliferone

4-Methylumbelliferone

4-Methylumbelliferone (4-MU)

4-Methylumbelliferone sodium salt

4-Methylumbelliferone, 97%

4-Methylumbelliferone

4-Methylumbelliferone; 90-33-5; C03081; Hymecromone

4-methylumbelliferone; 90-33-5; CPD-182; Hymecromone

4-MU

7-Hydroxy-4-Methoxymethylcoumarin

7-Hydroxy-4-methoxymethylcoumarin, 98%

7-Hydroxy-4-methyl coumarin

7-hydroxy-4-methyl-2H-chromen-2-one

7-Hydroxy-4-methyl-chromen-2-one

7-Hydroxy-4-methylcoumarin [90-33-5]; ( -Methylumbelliferone)

7-Hydroxy-4-Methylcoumarin [90-33-5]; (D-Methylumbelliferone)

7-Hydroxy-4-methylcoumarin, 97%

7-Hydroxy-4-methylcoumarin, 97%, pure

7-Hydroxy-4-Trifluoromethylcoumarin [575-03-1]

7-Hydroxy-4-trifluoromethylcoumarin, 98% [575-03-1]

90-33-5; Cantabiline (TN); D00170; Hymecromone (JP16/USAN/INN)

BRD-K46424862-001-02-6

BRD-K46424862-001-04-2

Cantabiline

CHEBI:1903; CHEBI:110550; CHEBI:20452; CHEBI:12030

Coumarin 4

himecromona; hymecromone; hymecromonum

HYMECHROME

Hymechromone

Hymecromone

Hymecromone (BAN

INN

INN)

JAN

LM-94

MFCD00006866

MFCD00069856

Pilot 447

USAN

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 3.72 -12.48 1 3 0 50 176.171 0

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.99e+00 g/l DrugBank-experimental
M.P 178-180C Indofine
MP 178-180o C Indofine
M.P 185-187C Indofine
MP 185-187o C Indofine
Mp [°C] 186 - 191 Acros Organics
Melting_Point 186-191? Alfa-Aesar
Melting_Point 186-191° Alfa-Aesar
MP 188 TCI
MP 189 - 191 Enamine Building Blocks
MP 189...191 Enamine Building Blocks
M.P 215-217C Indofine
MP 215-217o C Indofine
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
mechanism Bile secretion regulator IBScreen Bioactives
biological_use Choleretic IBScreen Bioactives ZereneX Building Blocks
therap choloretic MicroSource Spectrum
Therapy choloretic, spasmolytic, sunscreen SMDC Iconix
APPEARANCE Cream powder Indofine
Patent Database Links EP1650200; US2006105412 ChEBI
UniProt Database Links EST1_HUMAN; EST2_HUMAN; ESTD_HUMAN; PMAT1_ARATH; PMAT2_ARATH; UD11_HUMAN; UD16_MOUSE; UD16_RABIT; UD2B4_HUMAN; UDB13_RABIT; UDB15_RAT; UDB16_RABIT; UDB17_HUMAN; UGAT_BELPE ChEBI
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H319: Causes serious eye irritation; H315: Causes skin irritation; H312: Harmful in contact with skin; H335: May cause respiratory irritation; H332: Harmful if inhaled Acros Organics
biological_source Isol. from young branches of Dalbergia volubilis and from Eupatorium pauciflorum ZereneX Building Blocks
Target Others Selleck Chemicals
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
APPEARANCE Pinkish beige crystal solid Indofine
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
biological_use Spasmolytic IBScreen Bioactives ZereneX Building Blocks
biological_use Sunscreen agent IBScreen Bioactives
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-2-E Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 1000 0.65 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 1000 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Synthesis of very long-chain fatty acyl-CoAs

Analogs ( Draw Identity 99% 90% 80% 70% )