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Record Information
Version1.0
Created at2020-08-20 21:40:28 UTC
Updated at2021-08-10 02:54:52 UTC
NP-MRD IDNP0001512
Secondary Accession NumbersNone
Natural Product Identification
Common NameOchrocarpin F
Description1-[5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. It was first documented in 2002 (PMID: 26389497). Based on a literature review very few articles have been published on 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate (PMID: 26389486) (PMID: 26389480) (PMID: 26389479) (PMID: 26389458).
Structure
Data?1628564091
Synonyms
ValueSource
1-[5-Hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-H]chromen-4-yl]propyl acetic acidGenerator
Chemical FormulaC24H30O8
Average Mass446.4960 Da
Monoisotopic Mass446.19407 Da
IUPAC Name1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate
Traditional Name1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-2-oxo-8H,9H-furo[2,3-h]chromen-4-yl]propyl acetate
CAS Registry NumberNot Available
SMILES
CCC(C)C(=O)C1=C(O)C2=C(OC(=O)C=C2C(CC)OC(C)=O)C2=C1OC(C2)C(C)(C)O
InChI Identifier
InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3
InChI KeyVBJCSMQHVABALD-UHFFFAOYSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR1H NMR Spectrum (1D, 500Mz MHz, CDCL3, experimental)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500Mz, CDCL3, simulated)Rgf8b2020-08-20View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentAngular furanocoumarins
Alternative Parents
Substituents
  • Angular furanocoumarin
  • Butyrophenone
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Aryl alkyl ketone
  • Aryl ketone
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Vinylogous acid
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10(3.42) g/LALOGPS
logP10(3.72) g/LChemAxon
logS10(-4.3) g/LALOGPS
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity116.68 m³·mol⁻¹ChemAxon
Polarizability47.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Authors unspecified: Lung Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389497 ]
  2. Authors unspecified: Endometrial Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389486 ]
  3. Authors unspecified: Ewing Sarcoma and Undifferentiated Small Round Cell Sarcomas of Bone and Soft Tissue Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389480 ]
  4. Authors unspecified: Bladder Cancer Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389479 ]
  5. Authors unspecified: Adult Central Nervous System Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389458 ]