Np mrd loader

Showing NP-Card for Vellein (NP0047730)

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Record Information
Version2.0
Created at2022-03-17 20:45:00 UTC
Updated at2022-03-17 20:45:00 UTC
NP-MRD IDNP0047730
Secondary Accession NumbersNone
Natural Product Identification
Common NameVellein
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047730 (Vellein)


  Mrv0541 02241208332D          

 28 30  0  0  0  0            999 V2000
   -1.0014   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for NP0047730 (Vellein)

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3D SDF for NP0047730 (Vellein)

  Mrv0541 02241208332D          

 28 30  0  0  0  0            999 V2000
   -1.0014   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3

> <INCHI_KEY>
QPAYBYCPZSAASE-UHFFFAOYSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.3998

> <EXACT_MASS>
392.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61126541262283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9402931996666668

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196085691471929

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200126458624508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923449043383

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
99.91669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047730 (Vellein)
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PDB for NP0047730 (Vellein)
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      -1.869  -0.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.524   0.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.822  -0.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.822  -2.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.243  -2.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.589  -2.094   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.169   1.869   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.169   0.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.589  -0.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.936   0.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.936   1.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.589   2.617   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.589   4.188   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.562  -0.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.216   0.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.216   1.869   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.449  -2.916   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.692  -2.916   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.066  -2.243   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.814  -2.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.188  -1.570   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.936  -1.570   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.692  -4.188   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.066  -3.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.814  -3.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.188  -2.916   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.936  -2.916   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.188  -4.188   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   12                                                       
CONECT    8    3    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    1   14   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   18   23   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0047730 (Vellein)
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SMILES for NP0047730 (Vellein)
CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0047730 (Vellein)
InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H24O8
Average Mass392.3998 Da
Monoisotopic Mass392.14712 Da
IUPAC Name8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional Name8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3
InChI KeyQPAYBYCPZSAASE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassCoumarin glycosides  
Direct ParentCoumarin glycosides  
Alternative Parents
Substituents
  • Coumarin-7-o-glycoside
    • 

  • Coumarin o-glycoside
    • 

  • Phenolic glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Pyranone
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organic oxygen 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
logP0.61ALOGPS
logP0.94ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.92 m³·mol⁻¹ChemAxon
Polarizability39.61 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 IDFDB011901  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12444709  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available