Np mrd loader

Showing NP-Card for Mabiogenin 3-[rhamnosyl-(1->6)-glucoside] (NP0335709)

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Record Information
Version2.0
Created at2024-09-11 02:51:45 UTC
Updated at2024-09-11 02:51:45 UTC
NP-MRD IDNP0335709
Secondary Accession NumbersNone
Natural Product Identification
Common NameMabiogenin 3-[rhamnosyl-(1->6)-glucoside]
DescriptionMabiogenin 3-[rhamnosyl-(1->6)-glucoside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on Mabiogenin 3-[rhamnosyl-(1->6)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])


  Mrv2104 05262305232D          

 58 64  0  0  0  0            999 V2000
   -6.7806   -6.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950   -6.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950   -7.5127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0661   -6.6877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3516   -6.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -7.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -6.6877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6372   -5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -5.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -6.2752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9227   -5.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2082   -6.6877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4938   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -4.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 33  2  0  0  0  0
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 40 41  1  1  0  0  0
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 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 14 57  1  1  0  0  0
 19 58  1  1  0  0  0
M  END
Download

3D MOL for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])

Download
3D SDF for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])

  Mrv2104 05262305232D          

 58 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39-,40+,41-,42-/s2

> <INCHI_KEY>
DJTBMSMWOCJLIX-DDSKKEBINA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.992

> <EXACT_MASS>
796.46090687

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.80442477353796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one

> <JCHEM_LOGP>
2.929622318666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.107872538235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.62086783222258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
199.50660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])
Download
PDB for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])
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     -12.657 -11.714   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.991 -12.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.991 -14.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.657 -14.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.323 -14.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.323 -12.484   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.990 -11.714   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.990 -14.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.656 -14.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.656 -12.484   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.656  -9.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.990 -10.174   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.322 -11.714   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.322 -10.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.989 -12.484   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.655 -11.714   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.137  -7.736   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.669  -7.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.989  -9.404   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.655 -10.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.511  -9.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.746 -15.883   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.568 -15.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.323 -10.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.656 -10.944   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.322 -13.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.248 -10.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.004  -9.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.974  -8.319   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.533  -8.639   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.563  -7.495   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.008 -10.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.699  -6.753   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.989 -14.024   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -17.992 -14.794   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -19.325 -15.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.325 -17.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.992 -17.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.658 -17.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.658 -15.564   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -15.324 -14.794   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -15.324 -17.874   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.992 -19.414   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -20.659 -17.874   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -20.659 -14.794   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -23.326 -13.254   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -24.660 -12.484   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.994 -13.254   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -25.994 -14.794   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -24.660 -15.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -23.326 -14.794   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -21.993 -15.564   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -24.660 -17.104   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -27.328 -15.564   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -27.328 -12.484   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -24.660 -10.944   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      -7.322  -8.634   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.989 -10.944   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   22   23                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   24                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   25                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   15   26                                             
CONECT   14   11   19   13   57                                             
CONECT   15   13   16   34                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19   33                                                  
CONECT   19   14   18   20   58                                             
CONECT   20   16   21   19   27                                             
CONECT   21   20   17   28                                                  
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   20                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18                                                            
CONECT   34   15                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41    3   40                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36   52                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   45   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   14                                                            
CONECT   58   19                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

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3D PDB for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])
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SMILES for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
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INCHI for NP0335709 (Mabiogenin 3-[rhamnosyl-(1->6)-glucoside])
InChI=1/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39-,40+,41-,42-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H68O14
Average Mass796.9920 Da
Monoisotopic Mass796.46091 Da
IUPAC Name(1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one
Traditional Name(1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
InChI Identifier
InChI=1/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39-,40+,41-,42-/s2
InChI KeyDJTBMSMWOCJLIX-DDSKKEBINA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Steroidal glycoside
    • 

  • Steroid lactone
    • 

  • Diterpene lactone
    • 

  • Diterpenoid
    • 

  • 11-hydroxysteroid
    • 

  • 11-beta-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Terpene glycoside
    • 

  • 16-oxasteroid
    • 

  • Naphthopyran
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Naphthalene
    • 

  • Furopyran
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Furan
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP2.93ChemAxon
pKa (Strongest Acidic)11.62ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area214.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity199.51 m³·mol⁻¹ChemAxon
Polarizability87.8 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