Compound: scopoletin
SMILES: O=c1oc2c(cc(OC)c(c2)O)cc1
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N
Synonyms: scopoletin, 92-61-5, 7-Hydroxy-6-methoxy-2H-chromen-2-one, Gelseminic acid, 6-Methylesculetin, Murrayetin, Scopoletine, Scopoletol, Chrysatropic acid, 7-Hydroxy-6-methoxycoumarin, Escopoletin, 6-O-Methylesculetin, 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-, 6-Methoxy-7-hydroxycoumarin, 6-Methoxyumbelliferone, beta-Methylesculetin, Esculetin 6-methyl ether, 7-hydroxy-6-methoxychromen-2-one, Esculetin-6-methyl ether, Chrysotropic Acid, Acid, Gelseminic, Acid, Chrysotropic, COUMARIN, 7-HYDROXY-6-METHOXY-, KLF1HS0SXJ, DTXSID0075368, NSC-405647, CHEBI:17488, RefChem:49041, DTXCID5048766, 202-171-9, 7-Hydroxy-5-Methoxycoumarin, Methylesculetin, Buxuletin, Baogongteng B, .beta.-Methylesculetin, 7-hydroxy-6-methoxy-chromen-2-one, MFCD00006872, 7-hydroxy-6-methoxy-coumarin, NSC 405647, NSC405647, CHEMBL71851, Gelseminic acid;Chrysatropic acid, TNP00096, SMR000112541, CCRIS 3592, SR-01000841273, UNII-KLF1HS0SXJ, EINECS 202-171-9, BRN 0156296, Escopoletin;, Scopoletin?, Scopoletol;, b-Methylaesculetin, Chrysatropic acid;, T83, beta -methylesculetin, COPOLETIN, Scopoletin (Standard), Scopoletin, >=99%, SCOPOLETIN [MI], Prestwick0_000962, Prestwick1_000962, Prestwick2_000962, Prestwick3_000962, Spectrum2_001207, Spectrum3_001532, Spectrum4_001054, Spectrum5_000654, Aesculetin 6-methyl ether, Aesculetin 6-methyl ether;, SCOPOLETIN [USP-RS], BIDD:PXR0125, BSPBio_000963, BSPBio_002944, KBioGR_001348, 5-18-03-00203 (Beilstein Handbook Reference), MLS002154074, MLS002472878, DivK1c_000720, SCHEMBL147702, SPECTRUM1502242, 7-hydroxy 6-methoxy coumarine, SPBio_000994, SPBio_002884, Scopoletin, analytical standard, BPBio1_001061, MEGxp0_001192, orb1304772, SCHEMBL29712325, ACon1_000143, HMS502D22, HY-N0342R, KBio1_000720, KBio3_002444, NINDS_000720, HMS1571A05, HMS1921N16, HMS2098A05, HMS2268G04, HMS3885K10, HMS5082O19, ALBB-023369, HY-N0342, MSK40126, 7-hydroxy-6-methoxychromen-2-oneEE, BDBM50156693, CCG-39140, s3881, STL570289, TD8126, AKOS000277133, CS-5791, EBC-221148, FS09783, CAS-92-61-5, IDI1_000720, NCGC00016349-01, NCGC00016349-02, NCGC00016349-03, NCGC00016349-04, NCGC00016349-05, NCGC00016349-06, NCGC00016349-07, NCGC00016349-08, NCGC00094973-01, NCGC00094973-02, NCGC00094973-03, AC-34125, AS-65759, NCI60_003834, ST056287, 7-Hydroxy-6-methoxy-2H-chromen-2-one #, DB-050232, Scopoletin (Chrysatropic acid; Escopoletin), AB00443525, NS00007731, S0367, C01752, AA-504/21114026, F239146, Gelseminic acid; beta-Methylaesculetin; Buxuletin;, Q2472366, SR-01000841273-3, SR-01000841273-4, BRD-K96163925-001-06-5, BRD-K96163925-001-09-9, 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9CI), 0B4B9FAA-686D-4977-AA08-65F8E4F1977C, SCOPOLETIN (CONSTITUENT OF STINGING NETTLE) [DSC], Scopoletin, United States Pharmacopeia (USP) Reference Standard, Scopoletin;6-Methoxyumbelliferone;  7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one, Scopoletin7-Hydroxy-6-methoxy-2H-chromen-2-one; 6-Methylesculetin; Chrysatropic acid
Theoretical properties:
molecular_formula: C10H8O4
molecular_weight: 192.17 g/mol
exact_mass: 192.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 204 °C
Descriptions:
pubchem: Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone.
chebi: A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.
chembl: SCOPOLETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Scopoletin is a coumarin found in the root of plants in the genus Scopolia such as Scopolia carniolica and Scopolia japonica, in chicory, in Artemisia scoparia, in the roots and leaves of stinging nettle (Urtica dioica), in the passion flower, in Brunfelsia, in Viburnum prunifolium, in Solanum nigrum, in Datura metel, in Mallotus resinosus, and in Kleinhovia hospita. It can also be found in fenugreek, vinegar, some whiskies and in dandelion coffee. A similar coumarin is scoparone. Scopoletin is highly fluorescent when dissolved in DMSO or water and is regularly used as a fluorimetric assay for the detection of hydrogen peroxide in conjunction with horseradish peroxidase.  When oxidized, its fluorescence is strongly suppressed.