Identification

PhytoHub ID
PHUB000246
Name
Scopoletin
Systematic Name
Not Available
Synonyms
  • 6-Methoxyumbelliferone
  • 6-O-Methylesculetin
  • 7-Hydroxy-5-methoxycoumarin
  • Chrysatropic acid
  • Gelseminic acid
CAS Number
Not Available
Average Mass
192.17
Monoisotopic Mass
192.042258738
Chemical Formula
C10H8O4
IUPAC Name
7-hydroxy-6-methoxy-2H-chromen-2-one
InChI Key
RODXRVNMMDRFIK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
SMILES
COC1=C(O)C=C2OC(=O)C=CC2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.35e+00 g/l
LogS (ALOGPS)
-1.91
LogP (ALOGPS)
1.65
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
55.76
Refractivity
49.9927
Polarizability
18.30652103593662
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.882342454181455
pKa (strongest acidic)
8.263751612912468
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycoumarins
Direct Parent Name
7-hydroxycoumarins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["a small molecule", "coumarins", "hydroxycoumarin"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "7-hydroxycoumarin", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML00349MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00359MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00378MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00384MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00390MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82150MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
BML82151MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
PB002203MassBankLC-ESI-QQ Spectrum - 20 eV, unspecifiedView Spectra
PB002204MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PR100472MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100935MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS124801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS124802ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS124803ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS124807ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS124808ReSpectN/A Spectrum - 20, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back