| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 13 | Yes |
Popular Name: 7-HYDROXY-4-METHYLCOUMARIN 7-HYDROXY-4-METHYLCOUMARIN
"7-Hydroxy-4-methylcoumarin, 98%"
2H-1-Benzopyran-2-one,7-hydroxy-4-methyl-
4-Methylumbelliferone sodium salt
4-Methylumbelliferone; 90-33-5; C03081; Hymecromone
4-methylumbelliferone; 90-33-5; CPD-182; Hymecromone
7-Hydroxy-4-Methoxymethylcoumarin
7-Hydroxy-4-methoxymethylcoumarin, 98%
7-hydroxy-4-methyl-2H-chromen-2-one
7-Hydroxy-4-methyl-chromen-2-one
7-Hydroxy-4-methylcoumarin [90-33-5]; ( ß-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)
CHEBI:1903; CHEBI:110550; CHEBI:20452; CHEBI:12030
| 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 | ↓ |
| 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 |
| 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 |
| 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 |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Synthesis of very long-chain fatty acyl-CoAs |
