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Showing NP-Card for Sphondin (NP0046908)

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Record Information
Version2.0
Created at2022-03-17 20:31:31 UTC
Updated at2022-03-17 20:31:31 UTC
NP-MRD IDNP0046908
Secondary Accession NumbersNone
Natural Product Identification
Common NameSphondin
Description Sphondin is found in Heracleum asperum, Heracleum dissectum, Heracleum grandiflorum, Heracleum lehmannianum, Heracleum leskovii, Heracleum pastinacifolium, Heracleum rapula, Heracleum sphondylium, Heracleum stevenii, Heracleum wolongense, Pimpinella saxifraga and Seseli elatum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046908 (Sphondin)

Sphondin 
  Mrv1572001071617272D          
 
 16 18  0  0  0  0            999 V2000
   18.6450  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462  -15.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462  -13.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900  -15.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900  -13.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2337  -15.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0262  -15.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3562  -16.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -16.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437  -13.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0046908 (Sphondin)

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3D SDF for NP0046908 (Sphondin)
Sphondin 
  Mrv1572001071617272D          
 
 16 18  0  0  0  0            999 V2000
   18.6450  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462  -15.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462  -13.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900  -15.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900  -13.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2337  -15.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0262  -15.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3562  -16.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1812  -16.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437  -13.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425  -14.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC=CC2=C2OC(=O)C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3

> <INCHI_KEY>
DLCJNIBLOSKIQW-UHFFFAOYSA-N

> <FORMULA>
C12H8O4

> <MOLECULAR_WEIGHT>
216.192

> <EXACT_MASS>
216.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.980407738407216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9338859622322193

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.85290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxyfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046908 (Sphondin)
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PDB for NP0046908 (Sphondin)
HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sphondin                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      34.804 -26.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.804 -28.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.113 -28.798   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.499 -28.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.499 -26.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.113 -25.718   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      38.808 -28.798   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      40.117 -28.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.117 -26.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.808 -25.718   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      41.503 -28.798   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.649 -29.029   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      34.265 -30.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.805 -30.338   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.495 -25.718   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      32.186 -26.488   0.000  0.00  0.00           C+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    3                                                       
CONECT   15    1   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0046908 (Sphondin)
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SMILES for NP0046908 (Sphondin)
COC1=C2OC=CC2=C2OC(=O)C=CC2=C1
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INCHI for NP0046908 (Sphondin)
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H8O4
Average Mass216.1920 Da
Monoisotopic Mass216.04226 Da
IUPAC Name6-methoxy-2H-furo[2,3-h]chromen-2-one
Traditional Name6-methoxyfuro[2,3-h]chromen-2-one
CAS Registry Number483-66-9
SMILES
COC1=C2OC=CC2=C2OC(=O)C=CC2=C1
InChI Identifier
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
InChI KeyDLCJNIBLOSKIQW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Heracleum asperumLOTUS Database
Heracleum dissectumLOTUS Database
Heracleum grandiflorumLOTUS Database
Heracleum lehmannianumLOTUS Database
Heracleum leskoviiLOTUS Database
Heracleum pastinacifoliumLOTUS Database
Heracleum rapulaLOTUS Database
Heracleum sphondyliumLOTUS Database
Heracleum steveniiLOTUS Database
Heracleum wolongenseLOTUS Database
Pastinaca sativaFooDB
Pimpinella saxifragaLOTUS Database
Seseli elatumLOTUS Database
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
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzofuran
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Furan
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP2.07ALOGPS
logP1.78ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006438  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18081  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108104  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available