Np mrd loader

Showing NP-Card for Melilotussaponin O2 (NP0335869)

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Record Information
Version2.0
Created at2024-09-11 03:38:03 UTC
Updated at2024-09-11 03:38:03 UTC
NP-MRD IDNP0335869
Secondary Accession NumbersNone
Natural Product Identification
Common NameMelilotussaponin O2
DescriptionMelilotussaponin O2 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Melilotussaponin O2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335869 (Melilotussaponin O2)


  Mrv2104 05262306102D          

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M  END
Download

3D MOL for NP0335869 (Melilotussaponin O2)

Download
3D SDF for NP0335869 (Melilotussaponin O2)

  Mrv2104 05262306102D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CC(=O)C5(C)CCC43C)C(O)=O)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-40,48-49,51-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)

> <INCHI_KEY>
SQDFOCSKXIUZKC-UHFFFAOYNA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.074

> <EXACT_MASS>
940.466780098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.97780465080788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.331791425000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.473422543247291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3288050273761822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702982326

> <JCHEM_POLAR_SURFACE_AREA>
308.89

> <JCHEM_REFRACTIVITY>
225.69350000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335869 (Melilotussaponin O2)
Download
PDB for NP0335869 (Melilotussaponin O2)
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  C   UNK     0       4.001   2.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.669   0.227   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   0.997   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.227   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.991  -0.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335   4.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.335   2.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   3.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332   2.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.332   0.997   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   0.227   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.669   3.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.669   4.847   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   5.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.336   4.847   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   5.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   7.157   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.003   7.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.994   9.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.988  -0.953   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.505  -0.684   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.336   1.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.336   3.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.003   3.307   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.003   4.847   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.338   4.077   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.338   7.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.338   5.617   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.670   4.847   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.495   8.838   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.013   9.108   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.541  10.553   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001   0.997   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   2.537   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.333   3.307   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   2.537   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   0.997   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.333   0.227   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.333  -1.313   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.001   0.227   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.001   3.307   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.333   4.847   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.668   5.617   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001   5.617   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.668  -2.083   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.001  -1.313   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.335  -2.083   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.335  -3.623   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.001  -4.393   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.668  -3.623   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.333  -4.393   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.001  -5.933   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.670  -4.393   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.333  -5.933   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.668  -6.703   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.668  -8.243   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.333  -9.013   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.001  -8.243   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.001  -6.703   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.001  -9.013   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.333 -10.553   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.667  -9.013   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.667  -5.933   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.771   1.203   0.000  0.00  0.00           C+0
CONECT    1    2   13   24   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   11   21                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    4    7    9   13                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11   35                                                       
CONECT   13    1    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29   33                                             
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   16   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   17   26   28   30                                             
CONECT   28   27                                                            
CONECT   29   19   30                                                       
CONECT   30   27   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   19   32   34                                                  
CONECT   34   33                                                            
CONECT   35   12   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   47                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   47   51   53                                                  
CONECT   53   52   56                                                       
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   53   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   64                                                  
CONECT   61   56   60   65                                                  
CONECT   62   58                                                            
CONECT   63   59                                                            
CONECT   64   60                                                            
CONECT   65   61                                                            
CONECT   66    1                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

Download
3D PDB for NP0335869 (Melilotussaponin O2)
Download
SMILES for NP0335869 (Melilotussaponin O2)
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CC(=O)C5(C)CCC43C)C(O)=O)C2(C)CO)C(O)=O)C(O)C(O)C1O
Download
INCHI for NP0335869 (Melilotussaponin O2)
InChI=1/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-40,48-49,51-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)
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View in JSmol
SynonymsNot Available
Chemical FormulaC47H72O19
Average Mass941.0740 Da
Monoisotopic Mass940.46678 Da
IUPAC Name6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CC(=O)C5(C)CCC43C)C(O)=O)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-40,48-49,51-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)
InChI KeySQDFOCSKXIUZKC-UHFFFAOYNA-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • Steroid
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • Hydroxy acid
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • 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
logP1.33ChemAxon
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area308.89 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity225.69 m³·mol⁻¹ChemAxon
Polarizability98.98 ųChemAxon
Number of Rings8ChemAxon
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