| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 14 | Yes |
Popular Name: Scopoletin Scopoletin
2H-1-benzopyran-2-one, 7-hydroxy-6-methoxy-
6-Methoxyumbelliferone, 7-Hydroxy-5-methoxycoumarin
7-Hydroxy-6-methoxy-2H-chromen-2-one
7-Hydroxy-6-methoxy-chromen-2-one
7-Hydroxy-6-methoxycoumarin [92-61-5]; (Scopoletin)
CHEBI:26611; CHEBI:210840; CHEBI:15067; CHEBI:9057
| 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) | 1.33 | 3.16 | -12.54 | 1 | 4 | 0 | 60 | 192.17 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_source | Occurs widely in the plant world, for example, the root of Gelsemium sempervirens, Atropa belladonna, Convolvulus scammonia, Ipomoea orizabensis, Prunus serotina, Fabiana imbrica | ZereneX Building Blocks |
| mechanism | C (PKC) protein kinase inhibitor | ZereneX Building Blocks |
| Mp [°C] | 200 - 207 | Acros Organics |
| MP | 205-207o C | Indofine |
| M.P | 206-208 C | Indofine |
| MP | 207 | TCI |
| Purity | 95% | Fluorochem |
| UniProt Database Links | ANGS_PASSA; F6H1_ARATH; F6H2_ARATH; SCGT_TOBAC; UD11_HUMAN | ChEBI |
| biological_use | Antispasmodic | IBScreen Bioactives |
| biological_use | Antitumour agent | IBScreen Bioactives IBScreen Bioactives |
| APPEARANCE | Beige fine crystalline powder | Indofine |
| mechanism | C (PKC) protein kinase inhibitor | IBScreen Bioactives |
| Notes | Dye to detect active oxygen species during the oxidative burst | Apollo Scientific Bioactives |
| Patent Database Links | EP1568283; EP1726309; US2007184137; US2007218146 | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation | Acros Organics |
| Therapy | NO synthesis (inducible) inhibitor, anticoagulant | SMDC MicroSource |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | 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 |
| SOLUBILITY | Soluble in chloroform:methanol (9:1) | Indofine |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156-12-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other | Other | 9500 | 0.50 | Functional ≤ 10μM |
| Z80211-5-O | LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other | Other | 7300 | 0.51 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 9500 | 0.50 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 7300 | 0.51 | Functional ≤ 10μM |
