Np mrd loader

Showing NP-Card for (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside] (NP0335637)

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Record Information
Version2.0
Created at2024-09-11 02:31:55 UTC
Updated at2024-09-11 02:31:55 UTC
NP-MRD IDNP0335637
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside]
Description(3B,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside] belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside].
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])


  Mrv2104 05262305042D          

 52 58  0  0  0  0            999 V2000
    4.7814   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -6.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -5.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -4.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8420   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -6.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054   -4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -4.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -4.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6909   -5.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 52  1  0  0  0  0
M  END
Download

3D MOL for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])

Download
3D SDF for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])

  Mrv2104 05262305042D          

 52 58  0  0  0  0            999 V2000
    4.7814   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0261   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -6.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3104   -4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -4.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5972   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1683   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 27  1  0  0  0  0
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 39 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3

> <INCHI_KEY>
IIGCLRZFLHHLGL-UHFFFAOYNA-N

> <FORMULA>
C40H66O12

> <MOLECULAR_WEIGHT>
738.956

> <EXACT_MASS>
738.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.49164151925174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
1.329786046666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.521149167119106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97622882490943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.749324019300662

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
189.87380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])
Download
PDB for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])
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       8.925  -1.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.249  -6.219   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.247  -6.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.903 -11.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.248  -8.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.914  -4.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.580  -5.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.580 -10.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.579  -7.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.913  -6.989   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.914  -9.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.915  -6.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.581  -7.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.581  -3.139   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.249  -3.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.756  -6.989   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.422  -6.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.905  -1.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.923 -11.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.248  -5.449   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.581  -4.679   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.090  -7.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.755  -7.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.247  -9.299   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.580  -6.989   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.249  -4.679   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.579  -9.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.090  -9.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.756 -10.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.422 -10.069   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.755  -9.299   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.423  -9.299   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.088  -9.299   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.915  -2.369   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.915  -5.449   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.247  -7.759   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.913 -10.069   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.248  -6.989   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.914  -7.759   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.378   0.258   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.450 -12.696   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.424  -6.989   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.089  -6.989   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.582  -5.449   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.424 -10.069   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.756 -11.609   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.422 -11.609   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.423  -7.759   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.088  -7.759   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.754 -10.069   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.089 -10.069   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.914  -6.219   0.000  0.00  0.00           C+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6    7   20                                                       
CONECT    7    6   25                                                       
CONECT    8   11   24                                                       
CONECT    9   10   27                                                       
CONECT   10    9   36                                                       
CONECT   11    8   39                                                       
CONECT   12   13   35                                                       
CONECT   13   12   38                                                       
CONECT   14   21   34                                                       
CONECT   15   26   34                                                       
CONECT   16   22   48                                                       
CONECT   17   23   49                                                       
CONECT   18   34   40                                                       
CONECT   19   37   41                                                       
CONECT   20    6   21   38                                                  
CONECT   21   14   20   35                                                  
CONECT   22   16   28   42                                                  
CONECT   23   17   31   43                                                  
CONECT   24    8   36   37                                                  
CONECT   25    7   36   39                                                  
CONECT   26   15   35   44                                                  
CONECT   27    9   37   50                                                  
CONECT   28   22   29   45                                                  
CONECT   29   28   32   46                                                  
CONECT   30   31   33   47                                                  
CONECT   31   23   30   51                                                  
CONECT   32   29   48   51                                                  
CONECT   33   30   49   50                                                  
CONECT   34    1   14   15   18                                             
CONECT   35    2   12   21   26                                             
CONECT   36    3   10   24   25                                             
CONECT   37    4   19   24   27                                             
CONECT   38    5   13   20   39                                             
CONECT   39   11   25   38   52                                             
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   26                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   16   32                                                       
CONECT   49   17   33                                                       
CONECT   50   27   33                                                       
CONECT   51   31   32                                                       
CONECT   52   39                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

Download
3D PDB for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])
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SMILES for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])
CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1
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INCHI for NP0335637 ((3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside])
InChI=1/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H66O12
Average Mass738.9560 Da
Monoisotopic Mass738.45543 Da
IUPAC Name2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol
Traditional Name2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1
InChI Identifier
InChI=1/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3
InChI KeyIIGCLRZFLHHLGL-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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)11.98ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area198.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity189.87 m³·mol⁻¹ChemAxon
Polarizability83.49 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