Np mrd loader

Showing NP-Card for Sambacolignoside (NP0335877)

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Record Information
Version2.0
Created at2024-09-11 03:40:27 UTC
Updated at2024-09-11 03:40:28 UTC
NP-MRD IDNP0335877
Secondary Accession NumbersNone
Natural Product Identification
Common NameSambacolignoside
DescriptionSambacolignoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Sambacolignoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335877 (Sambacolignoside)


  Mrv2104 05262306122D          

 65 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0335877 (Sambacolignoside)

Download
3D SDF for NP0335877 (Sambacolignoside)

  Mrv2104 05262306122D          

 65 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+

> <INCHI_KEY>
URBPIXMUXQEKHZ-DENHBWNVNA-N

> <FORMULA>
C43H54O22

> <MOLECULAR_WEIGHT>
922.883

> <EXACT_MASS>
922.310673379

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
89.60891773097157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <JCHEM_LOGP>
-0.8192356440000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.204089159804727

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.606312747687273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648379987124844

> <JCHEM_POLAR_SURFACE_AREA>
317.74

> <JCHEM_REFRACTIVITY>
215.02210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335877 (Sambacolignoside)
Download
PDB for NP0335877 (Sambacolignoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       6.496  -8.640   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.234  -7.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.234  -6.117   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.973  -5.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.459  -5.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.324  -4.730   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.189  -5.108   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.198  -3.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.189  -2.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.189  -1.072   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.198  -0.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.081  -1.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.324  -3.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.837  -3.342   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.099  -2.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.739  -2.964   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.496  -4.225   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.459  -7.379   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.721  -8.261   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.468  -9.901   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.730 -10.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.000   0.316   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.739  -0.441   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.099   0.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.837  -0.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.450  -0.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.324   1.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.585   2.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.973   1.702   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.234   2.837   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.973   4.603   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.711   3.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.198   4.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.819   5.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.081   6.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.576   8.261   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.190   8.892   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.072   7.757   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.693   6.243   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.081   5.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.081   3.847   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.973  -0.945   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.108   0.190   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.603   1.702   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.090   2.207   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.388  -2.207   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.748  -1.702   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.496  -0.189   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.757   0.821   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.982   6.117   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.721   6.874   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.477   8.261   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.991   8.261   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.459   8.640   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.603   8.640   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.234   9.649   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.496   9.649   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.126  10.784   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.388  10.784   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -4.603   6.370   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.234   7.505   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.496   7.505   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.126   8.640   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.388   8.640   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -7.126   6.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    6    9   12   14                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   10   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   51                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   54                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   15   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   32   44                                                       
CONECT   46   47                                                            
CONECT   47   16   46   48                                                  
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   35   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   38   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   55   60   62                                                  
CONECT   62   61   63   65                                                  
CONECT   63   57   62   64                                                  
CONECT   64   63                                                            
CONECT   65   62                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

Download
3D PDB for NP0335877 (Sambacolignoside)
Download
SMILES for NP0335877 (Sambacolignoside)
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O
Download
INCHI for NP0335877 (Sambacolignoside)
InChI=1/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC43H54O22
Average Mass922.8830 Da
Monoisotopic Mass922.31067 Da
IUPAC Namemethyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Traditional Namemethyl (5E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+
InChI KeyURBPIXMUXQEKHZ-DENHBWNVNA-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassLignan glycosides  
Sub ClassNot Available
Direct ParentLignan glycosides  
Alternative Parents
Substituents
  • Lignan glycoside
    • 

  • Furanoid lignan
    • 

  • Saccharolipid
    • 

  • Terpene glycoside
    • 

  • Furofuran lignan skeleton
    • 

  • O-glycosyl compound
    • 

  • Secoiridoid-skeleton
    • 

  • Glycosyl compound
    • 

  • Monoterpenoid
    • 

  • Methoxyphenol
    • 

  • Aromatic monoterpenoid
    • 

  • Bicyclic monoterpenoid
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Furofuran
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Sugar acid
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Methyl ester
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Acetal
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • 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
logP-0.82ChemAxon
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area317.74 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity215.02 m³·mol⁻¹ChemAxon
Polarizability89.61 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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