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Record Information
Version2.0
Created at2022-09-05 12:37:34 UTC
Updated at2022-09-05 12:37:34 UTC
NP-MRD IDNP0213595
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,6s,6as,10ar,10br)-2-(furan-3-yl)-7,7,10a-trimethyl-4-oxo-1h,2h,6h,6ah,8h,9h,10h,10bh-naphtho[2,1-c]pyran-6-yl (2z)-2-methylbut-2-enoate
Description(2R)-2-(Furan-3-yl)-6alpha-[[(Z)-2-methyl-2-butenoyl]oxy]-7,7,10abeta-trimethyl-1,4,6,6aalpha,7,8,9,10,10a,10balpha-decahydro-2H-naphtho[2,1-c]pyran-4-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on (2R)-2-(Furan-3-yl)-6alpha-[[(Z)-2-methyl-2-butenoyl]oxy]-7,7,10abeta-trimethyl-1,4,6,6aalpha,7,8,9,10,10a,10balpha-decahydro-2H-naphtho[2,1-c]pyran-4-one.
Structure
Thumb
Synonyms
ValueSource
(2R)-2-(Furan-3-yl)-6a-[[(Z)-2-methyl-2-butenoyl]oxy]-7,7,10abeta-trimethyl-1,4,6,6aalpha,7,8,9,10,10a,10balpha-decahydro-2H-naphtho[2,1-c]pyran-4-oneGenerator
(2R)-2-(Furan-3-yl)-6α-[[(Z)-2-methyl-2-butenoyl]oxy]-7,7,10abeta-trimethyl-1,4,6,6aalpha,7,8,9,10,10a,10balpha-decahydro-2H-naphtho[2,1-c]pyran-4-oneGenerator
Chemical FormulaC25H32O5
Average Mass412.5260 Da
Monoisotopic Mass412.22497 Da
IUPAC Name(2R,6S,6aS,10aR,10bR)-2-(furan-3-yl)-7,7,10a-trimethyl-4-oxo-1H,2H,4H,6H,6aH,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-6-yl (2Z)-2-methylbut-2-enoate
Traditional Name(2R,6S,6aS,10aR,10bR)-2-(furan-3-yl)-7,7,10a-trimethyl-4-oxo-1H,2H,6H,6aH,8H,9H,10H,10bH-naphtho[2,1-c]pyran-6-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)O[C@H]1C=C2[C@H](C[C@@H](OC2=O)C2=COC=C2)[C@@]2(C)CCCC(C)(C)[C@H]12
InChI Identifier
InChI=1S/C25H32O5/c1-6-15(2)22(26)30-20-12-17-18(25(5)10-7-9-24(3,4)21(20)25)13-19(29-23(17)27)16-8-11-28-14-16/h6,8,11-12,14,18-21H,7,9-10,13H2,1-5H3/b15-6-/t18-,19+,20-,21-,25+/m0/s1
InChI KeyKNVFODWKKUZNMG-FMFYNYCMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpene lactone
  • Diterpenoid
  • Clerodane diterpenoid
  • Naphthopyran
  • Naphthalene
  • Delta valerolactone
  • Fatty acid ester
  • Delta_valerolactone
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Oxane
  • Pyran
  • Alpha,beta-unsaturated carboxylic ester
  • Furan
  • Heteroaromatic compound
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP5.8ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.74 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.37 m³·mol⁻¹ChemAxon
Polarizability45.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound101526930
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]