Np mrd loader

Showing NP-Card for Polypodosaponin (NP0335123)

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Record Information
Version2.0
Created at2024-09-10 23:59:16 UTC
Updated at2024-09-10 23:59:16 UTC
NP-MRD IDNP0335123
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolypodosaponin
DescriptionPolypodosaponin 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 Polypodosaponin.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335123 (Polypodosaponin)


  Mrv2104 05262302312D          

 52 58  0  0  0  0            999 V2000
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  6  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
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 23  8  1  0  0  0  0
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 38 13  1  0  0  0  0
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 38 23  1  0  0  0  0
 39  5  1  0  0  0  0
 39 12  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 16  1  0  0  0  0
 41 26  2  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48 19  1  0  0  0  0
 48 36  1  0  0  0  0
 49 20  1  0  0  0  0
 49 37  1  0  0  0  0
 50 27  1  0  0  0  0
 50 35  1  0  0  0  0
 51 28  1  0  0  0  0
 51 37  1  0  0  0  0
 52 34  1  0  0  0  0
 52 36  1  0  0  0  0
M  END
Download

3D MOL for NP0335123 (Polypodosaponin)

Download
3D SDF for NP0335123 (Polypodosaponin)

  Mrv2104 05262302312D          

 52 58  0  0  0  0            999 V2000
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17  6  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23  8  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 17  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  4  1  0  0  0  0
 38 13  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39  5  1  0  0  0  0
 39 12  1  0  0  0  0
 39 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 16  1  0  0  0  0
 41 26  2  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48 19  1  0  0  0  0
 48 36  1  0  0  0  0
 49 20  1  0  0  0  0
 49 37  1  0  0  0  0
 50 27  1  0  0  0  0
 50 35  1  0  0  0  0
 51 28  1  0  0  0  0
 51 37  1  0  0  0  0
 52 34  1  0  0  0  0
 52 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(O)O1

> <INCHI_IDENTIFIER>
InChI=1/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3

> <INCHI_KEY>
MLAYKJNHCRIBKC-UHFFFAOYNA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
738.912

> <EXACT_MASS>
738.419042056

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.61302091183057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-[1-(6-hydroxy-5-methyloxan-2-yl)ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one

> <JCHEM_LOGP>
2.0702615229999966

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336452229624966

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842138597765395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837668837005

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
185.56260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-[1-(6-hydroxy-5-methyloxan-2-yl)ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335123 (Polypodosaponin)
Download
PDB for NP0335123 (Polypodosaponin)
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      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.414   3.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.303   7.789   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.215   5.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.421   2.631   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.944   1.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.952   0.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.436   0.276   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.873   3.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.913   1.725   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.212   8.060   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.460   0.911   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.336   7.247   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.475  -1.443   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.382   4.350   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.427   2.056   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.905   2.902   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.321   3.693   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.834   5.164   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6    9   17                                                       
CONECT    7    8   22                                                       
CONECT    8    7   23                                                       
CONECT    9    6   27                                                       
CONECT   10   12   20                                                       
CONECT   11   13   24                                                       
CONECT   12   10   39                                                       
CONECT   13   11   38                                                       
CONECT   14   20   25                                                       
CONECT   15   21   26                                                       
CONECT   16   28   40                                                       
CONECT   17    1    6   35                                                  
CONECT   18    2   22   27                                                  
CONECT   19    3   29   48                                                  
CONECT   20   10   14   49                                                  
CONECT   21   15   23   24                                                  
CONECT   22    7   18   38                                                  
CONECT   23    8   21   38                                                  
CONECT   24   11   21   39                                                  
CONECT   25   14   26   39                                                  
CONECT   26   15   25   41                                                  
CONECT   27    9   18   50                                                  
CONECT   28   16   30   51                                                  
CONECT   29   19   31   42                                                  
CONECT   30   28   32   43                                                  
CONECT   31   29   33   44                                                  
CONECT   32   30   34   45                                                  
CONECT   33   31   36   46                                                  
CONECT   34   32   37   52                                                  
CONECT   35   17   47   50                                                  
CONECT   36   33   48   52                                                  
CONECT   37   34   49   51                                                  
CONECT   38    4   13   22   23                                             
CONECT   39    5   12   24   25                                             
CONECT   40   16                                                            
CONECT   41   26                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   35                                                            
CONECT   48   19   36                                                       
CONECT   49   20   37                                                       
CONECT   50   27   35                                                       
CONECT   51   28   37                                                       
CONECT   52   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

Download
3D PDB for NP0335123 (Polypodosaponin)
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SMILES for NP0335123 (Polypodosaponin)
CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(O)O1
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INCHI for NP0335123 (Polypodosaponin)
InChI=1/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H62O13
Average Mass738.9120 Da
Monoisotopic Mass738.41904 Da
IUPAC Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-[1-(6-hydroxy-5-methyloxan-2-yl)ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
Traditional Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-[1-(6-hydroxy-5-methyloxan-2-yl)ethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one
CAS Registry NumberNot Available
SMILES
CC(C1CCC2C3=CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1CCC(C)C(O)O1
InChI Identifier
InChI=1/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3
InChI KeyMLAYKJNHCRIBKC-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 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
    • 

  • Cholestane-skeleton
    • 

  • Ecdysteroid
    • 

  • Diterpenoid
    • 

  • 6-oxosteroid
    • 

  • Oxosteroid
    • 

  • Terpene glycoside
    • 

  • Delta-7-steroid
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Cyclohexenone
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP2.07ChemAxon
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area204.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity185.56 m³·mol⁻¹ChemAxon
Polarizability80.61 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