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Showing NP-Card for Sedanonic anhydride (NP0046316)

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Record Information
Version2.0
Created at2022-03-17 19:56:04 UTC
Updated at2022-03-17 19:56:04 UTC
NP-MRD IDNP0046316
Secondary Accession NumbersNone
Natural Product Identification
Common NameSedanonic anhydride
Description Sedanonic anhydride is found in Angelica sinensis .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046316 (Sedanonic anhydride)


  Mrv0541 02241223412D          

 14 15  0  0  0  0            999 V2000
    1.4489    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
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3D MOL for NP0046316 (Sedanonic anhydride)

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3D SDF for NP0046316 (Sedanonic anhydride)

  Mrv0541 02241223412D          

 14 15  0  0  0  0            999 V2000
    1.4489    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C1\OC(=O)C2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+

> <INCHI_KEY>
YHOZXUUDDDOBKS-DHZHZOJOSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.841844705562217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.096916923666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.019097375020815

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046316 (Sedanonic anhydride)
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PDB for NP0046316 (Sedanonic anhydride)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.705   4.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.209   3.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.777   2.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.842   1.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.411  -0.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.038  -0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.008  -2.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.301  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.658  -2.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.705  -0.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.395  -0.038   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.353  -1.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.487  -2.738   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.007  -4.188   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12    5   13                                                       
CONECT   13    7   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0046316 (Sedanonic anhydride)
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SMILES for NP0046316 (Sedanonic anhydride)
CCC\C=C1\OC(=O)C2=C1CCCC2
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INCHI for NP0046316 (Sedanonic anhydride)
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name(3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one
Traditional Name(3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
CAS Registry NumberNot Available
SMILES
CCC\C=C1\OC(=O)C2=C1CCCC2
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+
InChI KeyYHOZXUUDDDOBKS-DHZHZOJOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Angelica sinensisPlant
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Alexander J. MacLeod, Glesni MacLeod, G. Subramanian. Volatile aroma constituents of celery. Phyt...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsobenzofurans  
Sub ClassNot Available
Direct ParentIsobenzofurans  
Alternative Parents
Substituents
  • Isobenzofuran
    • 

  • 2-furanone
    • 

  • Dihydrofuran
    • 

  • Enol ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP3.91ALOGPS
logP3.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.92 m³·mol⁻¹ChemAxon
Polarizability21.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003987  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71514785  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available