Np mrd loader

Showing NP-Card for Arctignan E (NP0046349)

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Record Information
Version2.0
Created at2022-03-17 19:56:36 UTC
Updated at2022-03-17 19:56:36 UTC
NP-MRD IDNP0046349
Secondary Accession NumbersNone
Natural Product Identification
Common NameArctignan E
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046349 (Arctignan E)


  Mrv0541 02241223382D          

 53 58  0  0  0  0            999 V2000
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   -2.1854   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52 53  1  0  0  0  0
M  END
Download

3D MOL for NP0046349 (Arctignan E)

Download
3D SDF for NP0046349 (Arctignan E)

  Mrv0541 02241223382D          

 53 58  0  0  0  0            999 V2000
   -3.0100   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0046349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC=C(O)C(OC)=C2)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3

> <INCHI_KEY>
BQAUNBCJFDCZFB-UHFFFAOYSA-N

> <FORMULA>
C40H44O13

> <MOLECULAR_WEIGHT>
732.7696

> <EXACT_MASS>
732.278191494

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.30817291136128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.584585584333335

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.988932123053731

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49974696024753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7105017940056184

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
193.05399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046349 (Arctignan E)
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PDB for NP0046349 (Arctignan E)
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      -5.619  -4.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.079  -5.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.771  -6.775   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.232  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.384  -2.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.617  -2.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.462  -0.464   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.695   0.614   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.774   4.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.311   5.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.543   6.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.083   6.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.078  -5.389   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.003  -4.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.848  -2.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.234  -2.155   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.542  -0.617   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.693  -1.079   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.001   0.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.387   0.614   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.157  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.849  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.927  -3.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.468  -2.926   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.774  -1.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.697  -0.309   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.697   1.231   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.311   1.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.696   3.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.155   3.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.693   4.927   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.771   6.005   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.155   7.545   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.238  -7.545   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.853  -6.775   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.853  -5.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.620  -4.466   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.620  -2.926   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.853  -2.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.238  -2.926   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.238  -4.466   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.624  -5.235   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.231  -5.235   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.770  -5.389   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.848  -4.466   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.385  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.154  -2.155   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.000  -0.617   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.231   0.307   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.077   1.847   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.155   2.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.316  -0.925   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.624   0.614   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3   44                                                       
CONECT    5    6   47                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7                                                            
CONECT    9   10   29                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15    6   14   16                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23    1   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   52                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   20   27   29                                                  
CONECT   29    9   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   10   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   16   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   36   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44    4   43   45                                                  
CONECT   45    2   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47    5   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49    7   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   25   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

Download
3D PDB for NP0046349 (Arctignan E)
Download
SMILES for NP0046349 (Arctignan E)
COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC=C(O)C(OC)=C2)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1
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INCHI for NP0046349 (Arctignan E)
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H44O13
Average Mass732.7696 Da
Monoisotopic Mass732.27819 Da
IUPAC Name3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one
Traditional Name3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC=C(O)C(OC)=C2)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3
InChI KeyBQAUNBCJFDCZFB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
Class2-arylbenzofuran flavonoids  
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids  
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
    • 

  • Dibenzylbutyrolactone
    • 

  • Lignan lactone
    • 

  • Furanoid lignan
    • 

  • 9,9p-epoxylignan
    • 

  • Tetrahydrofuran lignan
    • 

  • Norlignan skeleton
    • 

  • Neolignan skeleton
    • 

  • Stilbene
    • 

  • Methoxyphenol
    • 

  • Benzofuran
    • 

  • Coumaran
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Aromatic alcohol
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Organooxygen 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
logP3.59ALOGPS
logP3.58ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area193.83 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity193.05 m³·mol⁻¹ChemAxon
Polarizability77.31 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004079  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91989994  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available