Basic information
- CAS
31575-93-6- Standard SMILES
CC(C)(O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12- InChIKey
FOINLJRVEBYARJ-LLVKDONJSA-N- Molecular formula
- C16H16O6
- Average molar mass
- 304.29 g/mol
- Monoisotopic mass
- 304.09468823
Overview
heraclenol has been reported in Pleurospermum rivulorum, Ferula sumbul, and other organisms with data available.
Names & identifiers
- Preferred name
- Heraclenol
- IUPAC
- 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
- English name
- heraclenol
- Molecular formula
- C16H16O6
- Molecular weight
- 304.29
Names & synonyms
Heraclenol31575-93-69WSY53477LDTXSID60185468NSC-3062279-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one(+)-Heraclenol9-((2R)-2,3-dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-oneRefChem:922850DTXCID70107959(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-oneUNII-9WSY53477L
Show more names
Prangenin hydrateKomalinHeraclelHeraclenin oxideHelaclenin oxide7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-
NSC 306227MLS000574834orb1297343CHEMBL1173444SCHEMBL30828075HMS2209F04HY-N4052TN1730
Database identifiers
- CAS
31575-93-6- PubChem CID
- 73253
- DTXSID
DTXSID60185468- ChEMBL
CHEMBL1173444
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 460
Physicochemical properties
- Melting point
- 129 · 129-130 °C
- Boiling point
- 544.3 · 544.3±50.0 °C(Predicted)
- Density
- 1.386 · 1.386±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 13.75 · 13.75±0.20(Predicted)
- LogP
- 1.063 · 1.063 (est)
- FDA UNII
- 9 WSY53477L · 9WSY53477L
Chemistry & industry
Applications
UsesHeraclenol, a coumarin, is isolated from the fruits of Angelica lucida, and exhibits antibacterial activities[1].
Suppliers59 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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