Np mrd loader

Record Information
Version2.0
Created at2024-09-11 03:53:21 UTC
Updated at2024-09-11 03:53:21 UTC
NP-MRD IDNP0335924
Secondary Accession NumbersNone
Natural Product Identification
Common Name7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene
Description7Alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene.
Structure
Thumb
Synonyms
ValueSource
7a-1(10->19)-abeo-7-acetoxyobacun-9(11)-eneGenerator
7Α-1(10->19)-abeo-7-acetoxyobacun-9(11)-eneGenerator
Chemical FormulaC28H32O8
Average Mass496.5560 Da
Monoisotopic Mass496.20972 Da
IUPAC Name(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicosa-1(21),4-dien-11-yl acetate
Traditional Name(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicosa-1(21),4-dien-11-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1
InChI Identifier
InChI=1/C28H32O8/c1-15(29)33-20-13-19-17(7-6-8-21(30)35-25(19,2)3)18-9-11-26(4)22(16-10-12-32-14-16)34-24(31)23-28(26,36-23)27(18,20)5/h6,8-10,12,14,17,19-20,22-23H,7,11,13H2,1-5H3/b8-6-
InChI KeyVIZDPIMTQWFZEF-VURMDHGXNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNot Available
Direct ParentNaphthopyrans
Alternative Parents
Substituents
  • Naphthopyran
  • Naphthalene
  • Tricarboxylic acid or derivatives
  • 1,4-dioxepane
  • Delta valerolactone
  • Dioxepane
  • Delta_valerolactone
  • Oxane
  • Pyran
  • Furan
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Ether
  • Oxirane
  • Dialkyl ether
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • 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
logP3.5ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area104.57 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity127.14 m³·mol⁻¹ChemAxon
Polarizability51.07 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available